3-[18-(2-carboxyethyl)-13-ethenyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;iron(2+)

C49H60FeN4O5+2 — CID 156582212

IUPAC3-[18-(2-carboxyethyl)-13-ethenyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;iron(2+)
SMILESC=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C(O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.[Fe+2]
InChIInChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,50,53-54H,1,11-13,15,17,19-23H2,2-9H3,(H,55,56)(H,57,58);/q;+2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;
InChIKeyGDXFIEPRSJRAGX-KVGORYHISA-N
MW840.89 g/mol
LogP12.40
Rot. Bonds17

About 3-[18-(2-carboxyethyl)-13-ethenyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;iron(2+)

3-[18-(2-carboxyethyl)-13-ethenyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;iron(2+) (PubChem CID 156582212) has the molecular formula C49H60FeN4O5+2 and a molecular weight of 840.89 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-13-ethenyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;iron(2+).

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-13-ethenyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;iron(2+)
PubChem CID156582212
Molecular FormulaC49H60FeN4O5+2
Molecular Weight840.89 g/mol
Exact Mass840.39
IUPAC Name3-[18-(2-carboxyethyl)-13-ethenyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;iron(2+)
SMILESC=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C(O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.[Fe+2]
InChIInChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,50,53-54H,1,11-13,15,17,19-23H2,2-9H3,(H,55,56)(H,57,58);/q;+2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;
InChIKeyGDXFIEPRSJRAGX-KVGORYHISA-N
XLogP12.40
TPSA152.19 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.89
LogP ≤ 512.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[18-(2-carboxyethyl)-13-ethenyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;iron(2+) with MolForge

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Related Compounds

3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;manganese
CID 67092679
3-[18-(2-carboxyethyl)-7-ethynyl-17-(hydroxymethyl)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-23,24-dihydroporphyrin-2-yl]propanoic acid
CID 156620411
3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 174141427
3-[18-(2-carboxyethyl)-13-ethenyl-8-(1-hydroxy-2-nitroethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 102403302
3-[18-but-3-enyl-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 163385134
3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoic acid
CID 163160872
3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 155064672
3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 143862753
3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(prop-1-ene)
CID 67887958
3-[7,12-bis(ethenyl)-18-[2-(hydroxymethoxy)ethyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 58969735
3-[8,13-bis(ethenyl)-18-[2-[(2R)-2-hydroxyoxiran-2-yl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 176529100
[3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]-1-hydroxypropylidene]oxidanium;iron(3+);chloride
CID 175688008

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-13-ethenyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;iron(2+)?
The IUPAC name of 3-[18-(2-carboxyethyl)-13-ethenyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;iron(2+) (CID 156582212) is 3-[18-(2-carboxyethyl)-13-ethenyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;iron(2+).
What is the SMILES notation for 3-[18-(2-carboxyethyl)-13-ethenyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;iron(2+)?
The canonical SMILES for 3-[18-(2-carboxyethyl)-13-ethenyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;iron(2+) is C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C(O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.[Fe+2].
What is the InChIKey of 3-[18-(2-carboxyethyl)-13-ethenyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;iron(2+)?
The InChIKey is GDXFIEPRSJRAGX-KVGORYHISA-N. The full InChI is InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,50,53-54H,1,11-13,15,17,19-23H2,2-9H3,(H,55,56)(H,57,58);/q;+2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;.
What are the key properties of 3-[18-(2-carboxyethyl)-13-ethenyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;iron(2+)?
3-[18-(2-carboxyethyl)-13-ethenyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;iron(2+) has a molecular weight of 840.89 g/mol, XLogP of 12.40, 17 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(2-carboxyethyl)-13-ethenyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;iron(2+) is sourced from PubChem (CID 156582212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).