CAS 50865-01-5|3-[20-(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-y...

General Information

Structure

Molecular Formula

C₃₄H₃₄N₄O₄

Molecular Mass

562.65816

Exact Mass

562.25800559

Charge

InChI

InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

InChIKey

FEDYMSUPMFCVOD-UJJXFSCMSA-N

Canonic Smiles

C=CC1=C(C)/C/2=C/c3[nH]c(c(c3C)CCC(=O)O)/C=C/3\N=C(/C=c/4\[nH]/c(=C\C1=N2)/c(C)c4C=C)C(=C3CCC(=O)O)C

Isomeric Smiles

Cc1c2[nH]c(/C=C/3\N=C(/C=c/4\[nH]/c(=C\C5=N/C(=C\2)/C(=C5C=C)C)/c(C)c4C=C)C(=C3CCC(=O)O)C)c1CCC(=O)O

Calculated Properties

JChem

Acid pKa

3.6825151

H Acceptors

H Donor

LogD (pH = 5.5)

5.600841

LogD (pH = 7.4)

2.2467244

Log P

6.7771406

Molar Refractivity

163.8112

Polarizability

67.07024

Polar Surface Area

131.96

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

3-[20-(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid

Synonyms

Ooporphyrin disodium salt3,7,12,17-Tetramethyl-8,13-divinyl-2,18-porphinedipropionic acid disodium saltPROTOPORPHYRIN IX DISODIUM SALTDepocolin-S

IUPAC Traditional name

3-[20-(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid

Names and Identifiers

Registration numbers

EC Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties