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+)

C34H37FeN4O4S+ — CID 166643171

IUPAC3-[(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+)
SMILESCCc1c2[n-]c(c1C)/C=C1\[N-]/C(=C\c3[n-]c(c(CCC(=O)O)c3C)/C=c3\[n-]/c(c(C)c3CCC(=O)O)=C\2)C(C)[C@]12[SH+][C@H]2C.[Fe+4]
InChIInChI=1S/C34H36N4O4S.Fe/c1-7-21-16(2)26-15-31-34(20(6)43-34)19(5)27(38-31)12-24-17(3)22(8-10-32(39)40)29(35-24)14-30-23(9-11-33(41)42)18(4)25(36-30)13-28(21)37-26;/h12-15,19-20H,7-11H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/p+1/b25-13+,27-12-,30-14-,31-15-;/t19?,20-,34+;/m0./s1
InChIKeyQTVWOSISGRPYMP-UCYYWVNKSA-O
MW653.61 g/mol
LogP3.41
Rot. Bonds7

About 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+)

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+) (PubChem CID 166643171) has the molecular formula C34H37FeN4O4S+ and a molecular weight of 653.61 g/mol. Its IUPAC name is 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+).

Molecular Properties

Compound Name3-[(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+)
PubChem CID166643171
Molecular FormulaC34H37FeN4O4S+
Molecular Weight653.61 g/mol
Exact Mass653.19
IUPAC Name3-[(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+)
SMILESCCc1c2[n-]c(c1C)/C=C1\[N-]/C(=C\c3[n-]c(c(CCC(=O)O)c3C)/C=c3\[n-]/c(c(C)c3CCC(=O)O)=C\2)C(C)[C@]12[SH+][C@H]2C.[Fe+4]
InChIInChI=1S/C34H36N4O4S.Fe/c1-7-21-16(2)26-15-31-34(20(6)43-34)19(5)27(38-31)12-24-17(3)22(8-10-32(39)40)29(35-24)14-30-23(9-11-33(41)42)18(4)25(36-30)13-28(21)37-26;/h12-15,19-20H,7-11H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/p+1/b25-13+,27-12-,30-14-,31-15-;/t19?,20-,34+;/m0./s1
InChIKeyQTVWOSISGRPYMP-UCYYWVNKSA-O
XLogP3.41
TPSA131.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.61
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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,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+) with MolForge

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Related Compounds

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
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,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
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
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
CID 171371012
CID 171371012
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
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-[(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-[(1Z,5Z,7Z,11Z,15Z,17Z)-20-(2-carboxyethyl)-9,14-diethyl-4,10,13,19-tetramethyl-21,22,23,24-tetrazanidapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11,13,15,17,19-decaen-3-yl]propanoic acid;manganese
CID 73330325

Frequently Asked Questions

What is the IUPAC name of 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+)?
The IUPAC name of 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) is 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+).
What is the SMILES notation for 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+)?
The canonical SMILES for 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+) is CCc1c2[n-]c(c1C)/C=C1\[N-]/C(=C\c3[n-]c(c(CCC(=O)O)c3C)/C=c3\[n-]/c(c(C)c3CCC(=O)O)=C\2)C(C)[C@]12[SH+][C@H]2C.[Fe+4].
What is the InChIKey of 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+)?
The InChIKey is QTVWOSISGRPYMP-UCYYWVNKSA-O. The full InChI is InChI=1S/C34H36N4O4S.Fe/c1-7-21-16(2)26-15-31-34(20(6)43-34)19(5)27(38-31)12-24-17(3)22(8-10-32(39)40)29(35-24)14-30-23(9-11-33(41)42)18(4)25(36-30)13-28(21)37-26;/h12-15,19-20H,7-11H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/p+1/b25-13+,27-12-,30-14-,31-15-;/t19?,20-,34+;/m0./s1.
What are the key properties of 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+)?
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+) has a molecular weight of 653.61 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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+) is sourced from PubChem (CID 166643171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).