copper;(8E)-18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-3,13,17-trimethyl-8-(oxidomethylidene)-17,18-dihydroporphyrin-21-ide-2-carboxylate;hydron

C34H32CuN4O7 — CID 5490056

IUPACcopper;(8E)-18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-3,13,17-trimethyl-8-(oxidomethylidene)-17,18-dihydroporphyrin-21-ide-2-carboxylate;hydron
SMILESC=CC1=C(C)C2=N/C1=C\C1=NC(=C(CC)/C1=C\[O-])/C=c1\[n-]/c(c(C(=O)[O-])c1C)=C(/CC(=O)[O-])C1=N/C(=C\2)C(C)C1CCC(=O)[O-].[Cu+2].[H+].[H+].[H+]
InChIInChI=1S/C34H34N4O7.Cu/c1-6-18-15(3)23-11-24-16(4)20(8-9-29(40)41)32(37-24)21(10-30(42)43)33-31(34(44)45)17(5)25(38-33)12-27-19(7-2)22(14-39)28(36-27)13-26(18)35-23;/h6,11-14,16,20H,1,7-10H2,2-5H3,(H5,35,36,37,38,39,40,41,42,43,44,45);/q;+2/p-2
InChIKeyKPXZRAAKOHDVOL-UHFFFAOYSA-L
MW672.20 g/mol
LogP-0.94
Rot. Bonds8

About copper;(8E)-18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-3,13,17-trimethyl-8-(oxidomethylidene)-17,18-dihydroporphyrin-21-ide-2-carboxylate;hydron

copper;(8E)-18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-3,13,17-trimethyl-8-(oxidomethylidene)-17,18-dihydroporphyrin-21-ide-2-carboxylate;hydron (PubChem CID 5490056) has the molecular formula C34H32CuN4O7 and a molecular weight of 672.20 g/mol. Its IUPAC name is copper;(8E)-18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-3,13,17-trimethyl-8-(oxidomethylidene)-17,18-dihydroporphyrin-21-ide-2-carboxylate;hydron.

Molecular Properties

Compound Namecopper;(8E)-18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-3,13,17-trimethyl-8-(oxidomethylidene)-17,18-dihydroporphyrin-21-ide-2-carboxylate;hydron
PubChem CID5490056
Molecular FormulaC34H32CuN4O7
Molecular Weight672.20 g/mol
Exact Mass671.16
IUPAC Namecopper;(8E)-18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-3,13,17-trimethyl-8-(oxidomethylidene)-17,18-dihydroporphyrin-21-ide-2-carboxylate;hydron
SMILESC=CC1=C(C)C2=N/C1=C\C1=NC(=C(CC)/C1=C\[O-])/C=c1\[n-]/c(c(C(=O)[O-])c1C)=C(/CC(=O)[O-])C1=N/C(=C\2)C(C)C1CCC(=O)[O-].[Cu+2].[H+].[H+].[H+]
InChIInChI=1S/C34H34N4O7.Cu/c1-6-18-15(3)23-11-24-16(4)20(8-9-29(40)41)32(37-24)21(10-30(42)43)33-31(34(44)45)17(5)25(38-33)12-27-19(7-2)22(14-39)28(36-27)13-26(18)35-23;/h6,11-14,16,20H,1,7-10H2,2-5H3,(H5,35,36,37,38,39,40,41,42,43,44,45);/q;+2/p-2
InChIKeyKPXZRAAKOHDVOL-UHFFFAOYSA-L
XLogP-0.94
TPSA194.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.20
LogP ≤ 5-0.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze copper;(8E)-18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-3,13,17-trimethyl-8-(oxidomethylidene)-17,18-dihydroporphyrin-21-ide-2-carboxylate;hydron with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

zinc 16-ethenyl-11-ethyl-3-methoxycarbonyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate
CID 50912222
dipotassium;(3R,12E,21S,22S)-22-(2-carboxylatoethyl)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate
CID 135921832
zinc (Z)-[(7S,8S)-17-ethyl-12-formyl-8-(3-methoxy-3-oxopropyl)-3,7,13,18-tetramethyl-7,8-dihydroporphyrin-24-id-2-ylidene]methanolate
CID 22833754
copper;trisodium;18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-8-formyl-3,13,17-trimethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylate
CID 146673041
magnesium 3-[(18E)-8,13-bis(ethenyl)-18-(3-methoxy-1-oxido-3-oxopropylidene)-3,7,12,17-tetramethylporphyrin-21-id-2-yl]propanoate
CID 157010138
methyl (3E)-3-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-18,24-dihydro-17H-porphyrin-2-ylidene]-3-hydroxypropanoate
CID 135979808
(21S,22S)-22-(2-carboxyethyl)-11-ethyl-12,17,21,26-tetramethyl-16-tricosanoyloxy-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate;nickel(2+)
CID 171121334
3-[(21R,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid
CID 136862828
(21S,22S)-22-(2-carboxyethyl)-11-ethyl-12,17,21,26-tetramethyl-16-[(8E,12E,15E)-octadeca-8,12,15-trienoyl]oxy-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate;nickel(2+)
CID 171121298
methyl (3R,21S,22S)-16-ethenyl-3,11-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
CID 137158150
magnesium 3-[(21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),11,13,15,17,19-undecaen-22-yl]propanoate
CID 122706159
3-[(22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid;sulfane
CID 169426266

Frequently Asked Questions

What is the IUPAC name of copper;(8E)-18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-3,13,17-trimethyl-8-(oxidomethylidene)-17,18-dihydroporphyrin-21-ide-2-carboxylate;hydron?
The IUPAC name of copper;(8E)-18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-3,13,17-trimethyl-8-(oxidomethylidene)-17,18-dihydroporphyrin-21-ide-2-carboxylate;hydron (CID 5490056) is copper;(8E)-18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-3,13,17-trimethyl-8-(oxidomethylidene)-17,18-dihydroporphyrin-21-ide-2-carboxylate;hydron.
What is the SMILES notation for copper;(8E)-18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-3,13,17-trimethyl-8-(oxidomethylidene)-17,18-dihydroporphyrin-21-ide-2-carboxylate;hydron?
The canonical SMILES for copper;(8E)-18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-3,13,17-trimethyl-8-(oxidomethylidene)-17,18-dihydroporphyrin-21-ide-2-carboxylate;hydron is C=CC1=C(C)C2=N/C1=C\C1=NC(=C(CC)/C1=C\[O-])/C=c1\[n-]/c(c(C(=O)[O-])c1C)=C(/CC(=O)[O-])C1=N/C(=C\2)C(C)C1CCC(=O)[O-].[Cu+2].[H+].[H+].[H+].
What is the InChIKey of copper;(8E)-18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-3,13,17-trimethyl-8-(oxidomethylidene)-17,18-dihydroporphyrin-21-ide-2-carboxylate;hydron?
The InChIKey is KPXZRAAKOHDVOL-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H34N4O7.Cu/c1-6-18-15(3)23-11-24-16(4)20(8-9-29(40)41)32(37-24)21(10-30(42)43)33-31(34(44)45)17(5)25(38-33)12-27-19(7-2)22(14-39)28(36-27)13-26(18)35-23;/h6,11-14,16,20H,1,7-10H2,2-5H3,(H5,35,36,37,38,39,40,41,42,43,44,45);/q;+2/p-2.
What are the key properties of copper;(8E)-18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-3,13,17-trimethyl-8-(oxidomethylidene)-17,18-dihydroporphyrin-21-ide-2-carboxylate;hydron?
copper;(8E)-18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-3,13,17-trimethyl-8-(oxidomethylidene)-17,18-dihydroporphyrin-21-ide-2-carboxylate;hydron has a molecular weight of 672.20 g/mol, XLogP of -0.94, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;(8E)-18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-3,13,17-trimethyl-8-(oxidomethylidene)-17,18-dihydroporphyrin-21-ide-2-carboxylate;hydron is sourced from PubChem (CID 5490056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).