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HEC - Compound Summary (CID 444095)

Table of Contents

Synonyms

Properties Computed from Structure:

Molecular Weight	684.64904 [g/mol]
Molecular Formula	C₃₄H₃₆FeN₄O₄S₂
H-Bond Donor	2
H-Bond Acceptor	8
Rotatable Bond Count	8
Exact Mass	684.152739
MonoIsotopic Mass	684.152739
Topological Polar Surface Area	101
Heavy Atom Count	45
Formal Charge	0
Complexity	1600
Isotope Atom Count	0
Defined Atom StereoCenter Count	2
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	2

Descriptors Computed from Structure:

IUPAC Name: 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,
13-bis[(1S)-1-sulfanylethyl]porphyrin-21,23-diid-2-yl]propanoic acid;
iron(2+)
Canonical SMILES: CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C(C)S)C)C
(C)S)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2]
Isomeric SMILES: CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)[C@H](C)S)
C)[C@H](C)S)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2]
InChI: InChI=1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)
42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25
(37-30)11-23(15)35-27;/h11-14,19-20H,7-10H2,1-6H3,(H6,35,36,37,38,39,40,
41,42,43,44);/q;+2/p-2/t19-,20-;/m0./s1

InChIKey: XSWPXBWSKQRBRZ-FKLPMGAJSA-L

Compound Information:

CID 444095

Create Date: 2005-06-24

Parent CID 444096

Unique Components: 2 Links

Related Compounds:

Same, Connectivity: 5 Links

Similar Compounds: 118 Links