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

C34H29CuN4Na3O7 — CID 146673041

IUPACcopper;trisodium;18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-8-formyl-3,13,17-trimethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylate
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)[O-])c4[n-]c(cc5nc(cc1[n-]2)C(C=O)=C5CC)c(C)c4C(=O)[O-])C(CCC(=O)[O-])C3C.[Cu+2].[Na+].[Na+].[Na+]
InChIInChI=1S/C34H34N4O7.Cu.3Na/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;3*+1/p-5
InChIKeyKYLOFEQLMQEHBO-UHFFFAOYSA-I
MW738.14 g/mol
LogP-7.56
Rot. Bonds9

About 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

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 (PubChem CID 146673041) has the molecular formula C34H29CuN4Na3O7 and a molecular weight of 738.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecopper;trisodium;18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-8-formyl-3,13,17-trimethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylate
PubChem CID146673041
Molecular FormulaC34H29CuN4Na3O7
Molecular Weight738.14 g/mol
Exact Mass737.10
IUPAC Namecopper;trisodium;18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-8-formyl-3,13,17-trimethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylate
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)[O-])c4[n-]c(cc5nc(cc1[n-]2)C(C=O)=C5CC)c(C)c4C(=O)[O-])C(CCC(=O)[O-])C3C.[Cu+2].[Na+].[Na+].[Na+]
InChIInChI=1S/C34H34N4O7.Cu.3Na/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;3*+1/p-5
InChIKeyKYLOFEQLMQEHBO-UHFFFAOYSA-I
XLogP-7.56
TPSA191.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.14
LogP ≤ 5-7.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=Cc1c(C)c2cc3nc(c(CC(=O)[O-])c4[n-]c(cc5nc(cc1[n-]2)C(C=O)=C5CC)c(C)c4C(=O)[O-])C(CCC(=O)[O-])C3C.[Cu+2].[Na+].[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is KYLOFEQLMQEHBO-UHFFFAOYSA-I. The full InChI is InChI=1S/C34H34N4O7.Cu.3Na/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;3*+1/p-5.
What are the key properties of 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?
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 has a molecular weight of 738.14 g/mol, XLogP of -7.56, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146673041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).