3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoate;cobalt(2+)

C34H48CoN4O4 — CID 139032872

IUPAC3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoate;cobalt(2+)
SMILESC=CC1=C(C)C2CC3NC(CC4NC(CC5NC(CC1N2)C(C)=C5C=C)C(C)C4CCC(=O)[O-])C(CCC(=O)[O-])=C3C.[Co+2]
InChIInChI=1S/C34H50N4O4.Co/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,20,24-32,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42);/q;+2/p-2
InChIKeyHIBZUMSNBFMSDY-UHFFFAOYSA-L
MW635.72 g/mol
LogP1.55
Rot. Bonds8

About 3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoate;cobalt(2+)

3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoate;cobalt(2+) (PubChem CID 139032872) has the molecular formula C34H48CoN4O4 and a molecular weight of 635.72 g/mol. Its IUPAC name is 3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoate;cobalt(2+).

Molecular Properties

Compound Name3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoate;cobalt(2+)
PubChem CID139032872
Molecular FormulaC34H48CoN4O4
Molecular Weight635.72 g/mol
Exact Mass635.30
IUPAC Name3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoate;cobalt(2+)
SMILESC=CC1=C(C)C2CC3NC(CC4NC(CC5NC(CC1N2)C(C)=C5C=C)C(C)C4CCC(=O)[O-])C(CCC(=O)[O-])=C3C.[Co+2]
InChIInChI=1S/C34H50N4O4.Co/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,20,24-32,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42);/q;+2/p-2
InChIKeyHIBZUMSNBFMSDY-UHFFFAOYSA-L
XLogP1.55
TPSA128.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.72
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoate;cobalt(2+) with MolForge

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Related Compounds

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CID 4369333
Tetramethyl 3,3',3'',3'''-(3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,17,18,19,20,22,24-octadecahydroporphyrin-2,7,12,18-tetrayl)tetrapropanoate
CID 49822938
Hemin (ferriprotoporphyrin IX chloride), min. 95
CID 133109945
3-[7,18-Bis(2-carboxyethyl)-12-ethenyl-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid
CID 165367795
apoheme L
CID 139032851
3-[18-(2-Carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
CID 139032954
methyl 3-[(8Z,14Z,18Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,11,14,16,18-heptaen-22-yl]propanoate
CID 6858147
3-[8,13,18-Tris(2-carboxyethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,17,18,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid
CID 49791662
3-[7,18-Bis(2-carboxyethyl)-3-(carboxymethyl)-12-ethyl-8,13,17-trimethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid
CID 49791741
3-[18-(2-Carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,22,24-octadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;cobalt(2+)
CID 49822553
3-[18-(2-Carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid
CID 49822554

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoate;cobalt(2+)?
The IUPAC name of 3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoate;cobalt(2+) (CID 139032872) is 3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoate;cobalt(2+).
What is the SMILES notation for 3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoate;cobalt(2+)?
The canonical SMILES for 3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoate;cobalt(2+) is C=CC1=C(C)C2CC3NC(CC4NC(CC5NC(CC1N2)C(C)=C5C=C)C(C)C4CCC(=O)[O-])C(CCC(=O)[O-])=C3C.[Co+2].
What is the InChIKey of 3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoate;cobalt(2+)?
The InChIKey is HIBZUMSNBFMSDY-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H50N4O4.Co/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,20,24-32,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42);/q;+2/p-2.
What are the key properties of 3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoate;cobalt(2+)?
3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoate;cobalt(2+) has a molecular weight of 635.72 g/mol, XLogP of 1.55, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoate;cobalt(2+) is sourced from PubChem (CID 139032872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).