3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[porphyrin-21,22,23,24-tetraide-13,2'-thiiran-1-ium]-2-yl]propanoic acid;iron(4+)

C34H35FeN4O4S2+ — CID 164890053

IUPAC3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[porphyrin-21,22,23,24-tetraide-13,2'-thiiran-1-ium]-2-yl]propanoic acid;iron(4+)
SMILESCC1=C2/C=c3\[n-]c(c(C)\c3=C(\C)S)/C=c3\[n-]/c(c(CCC(=O)O)c3C)=C\c3[n-]c(c(C)c3CCC(=O)O)/C=C(\[N-]2)[C@@]12[SH+]C2C.[Fe+4]
InChIInChI=1S/C34H34N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-13-28-22(8-10-32(41)42)16(2)25(36-28)14-30-34(20(6)44-34)18(4)26(38-30)12-29-33(19(5)43)17(3)24(37-29)11-23(15)35-27;/h11-14,20,43H,7-10H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/p+1/b23-11-,27-13+,29-12-,30-14-,33-19+;/t20?,34-;/m1./s1
InChIKeyAOOIKSBOSVKZME-LJYSSISGSA-O
MW683.66 g/mol
LogP1.98
Rot. Bonds6

About 3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[porphyrin-21,22,23,24-tetraide-13,2'-thiiran-1-ium]-2-yl]propanoic acid;iron(4+)

3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[porphyrin-21,22,23,24-tetraide-13,2'-thiiran-1-ium]-2-yl]propanoic acid;iron(4+) (PubChem CID 164890053) has the molecular formula C34H35FeN4O4S2+ and a molecular weight of 683.66 g/mol. Its IUPAC name is 3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[porphyrin-21,22,23,24-tetraide-13,2'-thiiran-1-ium]-2-yl]propanoic acid;iron(4+).

Molecular Properties

Compound Name3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[porphyrin-21,22,23,24-tetraide-13,2'-thiiran-1-ium]-2-yl]propanoic acid;iron(4+)
PubChem CID164890053
Molecular FormulaC34H35FeN4O4S2+
Molecular Weight683.66 g/mol
Exact Mass683.14
IUPAC Name3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[porphyrin-21,22,23,24-tetraide-13,2'-thiiran-1-ium]-2-yl]propanoic acid;iron(4+)
SMILESCC1=C2/C=c3\[n-]c(c(C)\c3=C(\C)S)/C=c3\[n-]/c(c(CCC(=O)O)c3C)=C\c3[n-]c(c(C)c3CCC(=O)O)/C=C(\[N-]2)[C@@]12[SH+]C2C.[Fe+4]
InChIInChI=1S/C34H34N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-13-28-22(8-10-32(41)42)16(2)25(36-28)14-30-34(20(6)44-34)18(4)26(38-30)12-29-33(19(5)43)17(3)24(37-29)11-23(15)35-27;/h11-14,20,43H,7-10H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/p+1/b23-11-,27-13+,29-12-,30-14-,33-19+;/t20?,34-;/m1./s1
InChIKeyAOOIKSBOSVKZME-LJYSSISGSA-O
XLogP1.98
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.66
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[porphyrin-21,22,23,24-tetraide-13,2'-thiiran-1-ium]-2-yl]propanoic acid;iron(4+) with MolForge

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Related Compounds

iron(4+);3-[(1Z,4Z,10Z,14Z)-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid
CID 169493499
3-[(1Z,3'S,4Z,10Z,12S,14Z)-18-(2-carboxyethyl)-7-ethyl-3,3',8,13,17-pentamethylspiro[13H-porphyrin-21,22,23,24-tetraide-12,2'-thiiran-1-ium]-2-yl]propanoic acid;iron(4+)
CID 166643171
3-[(1Z,4Z,10Z,13R,14Z)-18-(2-carboxyethyl)-7,13-diethyl-12-hydroxy-3,8,13,17-tetramethyl-12H-porphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
CID 11957365
3-[(1Z,4Z,10Z,14Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
CID 11963586
iron(4+);3-[(2R,3S,5Z,7R,8S,9Z,15Z,19Z)-7,13,17-tris(2-carboxyethyl)-3,8-bis(carboxymethyl)-3,8,12,18-tetramethyl-1,2,4,7-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid
CID 74331724
cobalt;3-[(1Z,4Z,8S,9Z,13S,14Z)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid
CID 155923466
3-[(1Z,4Z,14Z)-18-(2-carboxyethyl)-7-ethenyl-12-ethyl-3,8,13,17-tetramethyl-10,11-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
CID 42626669
3-[(5Z,7Z,8Z,9Z,15Z,19Z)-18-(2-carboxyethyl)-13-ethyl-8-ethylidene-17-(hydroxymethyl)-7-(hydroxymethylidene)-3,12-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
CID 42626565
methyl 3-[(1Z,4Z,10Z,14Z)-8,13-bis[(E)-N-hydroxy-C-methylcarbonimidoyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoate;nickel
CID 135421937
CID 171371012
CID 171371012
3-[(10Z,14Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,20-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
CID 11957330
3-[(5Z,9Z,16S,19Z)-18-(2-carboxyethyl)-7-ethyl-17-formyl-12-[(1S,4E,8E,12E)-1-hydroxy-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenyl]-3,8,13-trimethyl-15,16-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
CID 56973429

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[porphyrin-21,22,23,24-tetraide-13,2'-thiiran-1-ium]-2-yl]propanoic acid;iron(4+)?
The IUPAC name of 3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[porphyrin-21,22,23,24-tetraide-13,2'-thiiran-1-ium]-2-yl]propanoic acid;iron(4+) (CID 164890053) is 3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[porphyrin-21,22,23,24-tetraide-13,2'-thiiran-1-ium]-2-yl]propanoic acid;iron(4+).
What is the SMILES notation for 3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[porphyrin-21,22,23,24-tetraide-13,2'-thiiran-1-ium]-2-yl]propanoic acid;iron(4+)?
The canonical SMILES for 3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[porphyrin-21,22,23,24-tetraide-13,2'-thiiran-1-ium]-2-yl]propanoic acid;iron(4+) is CC1=C2/C=c3\[n-]c(c(C)\c3=C(\C)S)/C=c3\[n-]/c(c(CCC(=O)O)c3C)=C\c3[n-]c(c(C)c3CCC(=O)O)/C=C(\[N-]2)[C@@]12[SH+]C2C.[Fe+4].
What is the InChIKey of 3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[porphyrin-21,22,23,24-tetraide-13,2'-thiiran-1-ium]-2-yl]propanoic acid;iron(4+)?
The InChIKey is AOOIKSBOSVKZME-LJYSSISGSA-O. The full InChI is InChI=1S/C34H34N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-13-28-22(8-10-32(41)42)16(2)25(36-28)14-30-34(20(6)44-34)18(4)26(38-30)12-29-33(19(5)43)17(3)24(37-29)11-23(15)35-27;/h11-14,20,43H,7-10H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/p+1/b23-11-,27-13+,29-12-,30-14-,33-19+;/t20?,34-;/m1./s1.
What are the key properties of 3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[porphyrin-21,22,23,24-tetraide-13,2'-thiiran-1-ium]-2-yl]propanoic acid;iron(4+)?
3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[porphyrin-21,22,23,24-tetraide-13,2'-thiiran-1-ium]-2-yl]propanoic acid;iron(4+) has a molecular weight of 683.66 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[porphyrin-21,22,23,24-tetraide-13,2'-thiiran-1-ium]-2-yl]propanoic acid;iron(4+) is sourced from PubChem (CID 164890053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).