Clorocruoro Hem|iron ion(2+) 4,20-bis(2-carboxyethyl)-9-ethenyl-14-formyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(...

General Information

Structure

Molecular Formula

C₃₃H₃₀FeN₄O₅

Molecular Mass

618.4601

Exact Mass

618.15655758

Charge

InChI

InChI=1S/C33H32N4O5.Fe/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26;/h6,11-15H,1,7-10H2,2-5H3,(H4,34,35,36,37,38,39,40,41,42);/q;+2/p-2/b24-11-,25-11-,26-13-,27-12-,28-12-,29-14-,30-14-,31-13-;

InChIKey

DQEQQOZHKXGGJW-HLHPXMICSA-L

Canonic Smiles

O=CC1=C(C)C2=N/C/1=C\c1[n-]c(c(c1C)C=C)/C=C/1\N=C(/C=c/3\[n-]/c(=C\2)/c(C)c3CCC(=O)O)C(=C1C)CCC(=O)O.[Fe+2]

Isomeric Smiles

[Fe+2].Cc1c(CCC(=O)O)/c/2=C/C3=N/C(=C\c4c(C=C)c(C)c([n-]4)/C=C/4\N=C(/C=c/1\[n-]2)C(=C4C=O)C)/C(=C3CCC(=O)O)C

Calculated Properties

JChem

Acid pKa

4.0200295

H Acceptors

H Donor

LogD (pH = 5.5)

4.5572186

LogD (pH = 7.4)

1.203174

Log P

5.902908

Molar Refractivity

161.9303

Polarizability

64.92595

Polar Surface Area

143.23

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

4.28

LOG S

-4.4

Solubility (Water)

2.66e-02 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Clorocruoro Hem

IUPAC name

iron(2+) ion 4,20-bis(2-carboxyethyl)-9-ethenyl-14-formyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-21,23-diide

IUPAC Traditional name

iron ion(2+) 4,20-bis(2-carboxyethyl)-9-ethenyl-14-formyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-21,23-diide

Names and Identifiers

Registration numbers

PubChem CID

23644421

PubChem SID

16096487246507863

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available