CAS 97659-67-1|tripotassium (8S,9S,15Z)-8-(2-carboxylatoethyl)-14-ethenyl-19-ethyl-9,13,25-trimethyl-4-oxo-1,24,26,27-tetraaza-23-cupraheptacyclo[10.10.2.1^{3,22}.1^{7,10}.1^{17,20}.0^{2,6}.0^{15,24...

General Information

Structure

Molecular Formula

C₃₄H₂₇CuN₄Na₃O₇

Molecular Mass

736.11609

Exact Mass

735.08687957

Charge

InChI

InChI=1S/C34H32N4O7.Cu.3Na/c1-6-16-13(3)19-10-20-14(4)18(8-9-25(39)40)30(37-20)28-29(34(44)45)32(41)26-15(5)21(38-31(26)28)11-23-17(7-2)27(33(42)43)24(36-23)12-22(16)35-19;;;;/h6,10-12,14,18,29H,1,7-9H2,2-5H3,(H5,35,36,37,38,39,40,41,42,43,44,45);;;;/q;+2;3*+1/p-5/t14-,18-,29?;;;;/m0..../s1

InChIKey

PZCRGWVRQHVKLF-XBCDHQIHSA-I

Canonic Smiles

CCC1=C(C(=O)[O-])C2=NC1=Cc1n3[Cu]n4c(=C2)c(C=C)c(c4=CC2=NC(=C4c3c(c1C)C(=O)C4C(=O)[O-])[C@@H](CCC(=O)[O-])[C@@H]2C)C.[Na+].[Na+].[Na+]

Isomeric Smiles

[Na+].[Na+].[Na+].CCC1=C(C(=O)[O-])C2=NC1=Cc1c(C)c3c4n1[Cu]n1c(=CC5=NC(=C4C(C(=O)[O-])C3=O)[C@@H](CCC(=O)[O-])[C@@H]5C)c(C)c(C=C)c1=C2

Calculated Properties

JChem

Acid pKa

2.9155343

H Acceptors

H Donor

LogD (pH = 5.5)

-1.2806346

LogD (pH = 7.4)

-5.562677

Log P

3.1161819

Molar Refractivity

198.6436

Polarizability

68.00988

Polar Surface Area

173.1

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

CHLOROPHYLLIN SODIUM COPPER

IUPAC Traditional name

tripotassium (8S,9S,15Z)-8-(2-carboxylatoethyl)-14-ethenyl-19-ethyl-9,13,25-trimethyl-4-oxo-1,24,26,27-tetraaza-23-cupraheptacyclo[10.10.2.1^{3,22}.1^{7,10}.1^{17,20}.0^{2,6}.0^{15,24}]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaene-5,18-dicarboxylate

IUPAC name

trisodium (8S,9S,15Z)-8-(2-carboxylatoethyl)-14-ethenyl-19-ethyl-9,13,25-trimethyl-4-oxo-1,24,26,27-tetraaza-23-cupraheptacyclo[10.10.2.1^{3,22}.1^{7,10}.1^{17,20}.0^{2,6}.0^{15,24}]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaene-5,18-dicarboxylate

Names and Identifiers

Registration numbers

CAS Number

97659-67-1

PubChem CID

25113301

PubChem SID

162097726

Registration numbers

Properties

Safety Information

RTECS