(1R,22S)-5,9-bis(2-carboxyethyl)-14,19-diethyl-4,10,15,20,22-pentamethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-cupraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2(6)...

General Information

Structure

Molecular Formula

C₃₅H₃₉CuN₄O₄+++

Molecular Mass

643.25456

Exact Mass

642.22672825

Charge

InChI

InChI=1S/C35H40N4O4.Cu/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28;/h14-17H,8-13H2,1-7H3,(H3,36,37,38,40,41,42,43);/q;+4/p-1/b26-14-,27-16-,28-17-,29-14-,30-15-,31-15-,32-16-,33-17-;

InChIKey

RDSHXUIGVQAIDP-ZHZUXMKXSA-M

Canonic Smiles

CCC1=C(C)C2=CC3=C(CC)C(=C4[N+]3([Cu@]35[N+]2=C1C=c1c(C)c(c(=CC2=[N+]5C(=C4)C(=C2CCC(=O)O)C)n31)CCC(=O)O)C)C

Isomeric Smiles

CCC1=C(C)C2=CC3=C(CC)C(=C4C=C5C(=C(CCC(=O)O)C6=[N+]5[Cu@@]5(n7c(=CC1=[N+]25)c(C)c(CCC(=O)O)c7=C6)[N+]34C)C)C

Calculated Properties

JChem

Acid pKa

2.8707297

H Acceptors

H Donor

LogD (pH = 5.5)

-0.1641188

LogD (pH = 7.4)

-0.1610659

Log P

-1.3990226

Molar Refractivity

184.4367

Polarizability

70.13652

Polar Surface Area

87.29

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

1.03

LOG S

-5.92

Solubility (Water)

9.06e-04 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(1R,22S)-5,9-bis(2-carboxyethyl)-14,19-diethyl-4,10,15,20,22-pentamethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-cupraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-22-ium-2,23-bis(ylium)

IUPAC name

Synonyms

N-Methylmesoporphyrin Containing Copper

Names and Identifiers

Registration numbers

PubChem SID

16096539946505158

PubChem CID

5162683

Registration numbers

Properties

No Data Available