3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-23-id-2-yl]propanoate;cobalt(2+);hydron

C34H34CoN4O6 — CID 3038639

IUPAC3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-23-id-2-yl]propanoate;cobalt(2+);hydron
SMILESC=CC1=C(C)/C2=C/C3=N/C(=C(/CC(=O)[O-])C4=NC(=C(C)C4=C([O-])[O-])/C=c4\[n-]/c(c(C)c4CC)=C\C1=N2)C(CCC(=O)[O-])C3C.[Co+2].[H+].[H+].[H+]
InChIInChI=1S/C34H36N4O6.Co/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;/h7,12-14,17,21H,1,8-11H2,2-6H3,(H5,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2
InChIKeyWXASNDZTGYYQHX-UHFFFAOYSA-L
MW653.60 g/mol
LogP-0.44
Rot. Bonds7

About 3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-23-id-2-yl]propanoate;cobalt(2+);hydron

3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-23-id-2-yl]propanoate;cobalt(2+);hydron (PubChem CID 3038639) has the molecular formula C34H34CoN4O6 and a molecular weight of 653.60 g/mol. Its IUPAC name is 3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-23-id-2-yl]propanoate;cobalt(2+);hydron.

Molecular Properties

Compound Name3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-23-id-2-yl]propanoate;cobalt(2+);hydron
PubChem CID3038639
Molecular FormulaC34H34CoN4O6
Molecular Weight653.60 g/mol
Exact Mass653.18
IUPAC Name3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-23-id-2-yl]propanoate;cobalt(2+);hydron
SMILESC=CC1=C(C)/C2=C/C3=N/C(=C(/CC(=O)[O-])C4=NC(=C(C)C4=C([O-])[O-])/C=c4\[n-]/c(c(C)c4CC)=C\C1=N2)C(CCC(=O)[O-])C3C.[Co+2].[H+].[H+].[H+]
InChIInChI=1S/C34H36N4O6.Co/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;/h7,12-14,17,21H,1,8-11H2,2-6H3,(H5,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2
InChIKeyWXASNDZTGYYQHX-UHFFFAOYSA-L
XLogP-0.44
TPSA177.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.60
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-23-id-2-yl]propanoate;cobalt(2+);hydron with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-23-id-2-yl]propanoate;cobalt(2+);hydron?
The IUPAC name of 3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-23-id-2-yl]propanoate;cobalt(2+);hydron (CID 3038639) is 3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-23-id-2-yl]propanoate;cobalt(2+);hydron.
What is the SMILES notation for 3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-23-id-2-yl]propanoate;cobalt(2+);hydron?
The canonical SMILES for 3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-23-id-2-yl]propanoate;cobalt(2+);hydron is C=CC1=C(C)/C2=C/C3=N/C(=C(/CC(=O)[O-])C4=NC(=C(C)C4=C([O-])[O-])/C=c4\[n-]/c(c(C)c4CC)=C\C1=N2)C(CCC(=O)[O-])C3C.[Co+2].[H+].[H+].[H+].
What is the InChIKey of 3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-23-id-2-yl]propanoate;cobalt(2+);hydron?
The InChIKey is WXASNDZTGYYQHX-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H36N4O6.Co/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;/h7,12-14,17,21H,1,8-11H2,2-6H3,(H5,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2.
What are the key properties of 3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-23-id-2-yl]propanoate;cobalt(2+);hydron?
3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-23-id-2-yl]propanoate;cobalt(2+);hydron has a molecular weight of 653.60 g/mol, XLogP of -0.44, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-23-id-2-yl]propanoate;cobalt(2+);hydron is sourced from PubChem (CID 3038639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).