Hybrid Between B and C Type Hemes (Protoporphyrin IX containing Fe)|(1R)-4,20-bis(2-carboxyethyl)-9-ethenyl-14-ethyl-5,10,15,19-tetramethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^...

General Information

Structure

Molecular Formula

C₃₄H₃₄FeN₄O₄++

Molecular Mass

618.50316

Exact Mass

618.19294309

Charge

InChI

InChI=1S/C34H36N4O4.Fe/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;/h8,13-16H,2,7,9-12H2,1,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+4/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

InChIKey

NQJHVSISPZOPNZ-RGGAHWMASA-L

Canonic Smiles

C=Cc1c(C)c2n3c1C=C1C(=C(C4=[N+]1[Fe@@]13[N+]3=C(C(=C(C3=C2)CC)C)C=c2n1c(=C4)c(c2C)CCC(=O)O)CCC(=O)O)C

Isomeric Smiles

CCC1=C(C)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(=C(CCC(=O)O)C6=[N+]5[Fe@@]3(n3c(=C2)c(C)c(CCC(=O)O)c3=C6)n14)C

Calculated Properties

ALOGPS 2.1

Solubility (Water)

1.98e-03 g/l

Log P

0.19

LOG S

-5.54

JChem

Acid pKa

3.2943504

H Acceptors

H Donor

LogD (pH = 5.5)

3.383881

LogD (pH = 7.4)

3.3919437

Log P

2.1540515

Molar Refractivity

169.7253

Polarizability

69.10942

Polar Surface Area

92.22

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(1R)-4,20-bis(2-carboxyethyl)-9-ethenyl-14-ethyl-5,10,15,19-tetramethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)

Synonyms

Hybrid Between B and C Type Hemes (Protoporphyrin IX containing Fe)

IUPAC name

Names and Identifiers

Registration numbers

PubChem SID

46508488160965394

PubChem CID

4633680

Registration numbers

Properties

No Data Available