3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3,5-dimethyl-3-octadecylindol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid

C51H72N3O4+ — CID 58321783

IUPAC3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3,5-dimethyl-3-octadecylindol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid
SMILESCCCCCCCCCCCCCCCCCCC1(C)/C(=C\C=C(C#N)\C=C\C2=[N+](CCC(=O)O)c3ccc(C)cc3C2(C)C)N(CCOC=O)c2ccc(C)cc21
InChIInChI=1S/C51H71N3O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32-51(6)44-37-41(3)24-28-46(44)54(34-35-58-39-55)48(51)30-26-42(38-52)25-29-47-50(4,5)43-36-40(2)23-27-45(43)53(47)33-31-49(56)57/h23-30,36-37,39H,7-22,31-35H2,1-6H3/p+1
InChIKeySURPJBVZRFQAAF-UHFFFAOYSA-O
MW791.15 g/mol
LogP12.65
Rot. Bonds27

About 3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3,5-dimethyl-3-octadecylindol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid

3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3,5-dimethyl-3-octadecylindol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid (PubChem CID 58321783) has the molecular formula C51H72N3O4+ and a molecular weight of 791.15 g/mol. Its IUPAC name is 3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3,5-dimethyl-3-octadecylindol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3,5-dimethyl-3-octadecylindol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid
PubChem CID58321783
Molecular FormulaC51H72N3O4+
Molecular Weight791.15 g/mol
Exact Mass790.55
IUPAC Name3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3,5-dimethyl-3-octadecylindol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid
SMILESCCCCCCCCCCCCCCCCCCC1(C)/C(=C\C=C(C#N)\C=C\C2=[N+](CCC(=O)O)c3ccc(C)cc3C2(C)C)N(CCOC=O)c2ccc(C)cc21
InChIInChI=1S/C51H71N3O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32-51(6)44-37-41(3)24-28-46(44)54(34-35-58-39-55)48(51)30-26-42(38-52)25-29-47-50(4,5)43-36-40(2)23-27-45(43)53(47)33-31-49(56)57/h23-30,36-37,39H,7-22,31-35H2,1-6H3/p+1
InChIKeySURPJBVZRFQAAF-UHFFFAOYSA-O
XLogP12.65
TPSA93.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.15
LogP ≤ 512.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3,5-dimethyl-3-octadecylindol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid with MolForge

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Related Compounds

3-[2-[3-cyano-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid
CID 76760298
3-[2-[(1E,3Z,5Z)-3-cyano-5-[1-(2-formyloxyethyl)-3-hexadecyl-3-methylbenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
CID 140569942
3-[(2E)-2-[(2Z,4E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethyl-3-(1,3-thiazol-4-ylmethyl)indol-1-yl]propanoic acid
CID 58321839
2-[5-[1-butyl-3-(5-carboxypentyl)-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 160870460
3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[3-but-2-ynyl-1-(2-carboxyethyl)-5-methyl-3-prop-2-enylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-methyl-3-prop-2-enylindol-1-yl]propanoic acid
CID 143968333
6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoic acid;sulfur trioxide
CID 161197570
(2E)-2-[(2E,4Z)-5-[1-(2-carboxyethyl)-5-formyloxy-3,3-dimethylindol-1-ium-2-yl]-5-cyano-3-ethylpenta-2,4-dienylidene]-1-(2-formyloxyethyl)-3,3-dimethylindole-5-carboxylic acid;3-[2-[(1Z,3Z,5E)-1,3-dicyano-5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid
CID 123604647
6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
CID 175117514
3-[2-[(1E,3E,5E)-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid
CID 58265033
3-[3,3-didecyl-2-[5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]propanoic acid
CID 76760423
3-[3,3-dibenzyl-2-[3-cyano-5-[3,3-dibenzyl-1-(2-hydroxyethyl)-5-methoxyindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methylindol-1-yl]propanoic acid;formaldehyde
CID 123619202
3-[3-benzyl-2-[(1E,3E,5Z)-5-[3-benzyl-1-(2-formyloxyethyl)-3-methylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[3-benzyl-2-[3-cyano-5-[3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[3,3-dibenzyl-2-[5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
CID 160969021

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3,5-dimethyl-3-octadecylindol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3,5-dimethyl-3-octadecylindol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid (CID 58321783) is 3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3,5-dimethyl-3-octadecylindol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3,5-dimethyl-3-octadecylindol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3,5-dimethyl-3-octadecylindol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid is CCCCCCCCCCCCCCCCCCC1(C)/C(=C\C=C(C#N)\C=C\C2=[N+](CCC(=O)O)c3ccc(C)cc3C2(C)C)N(CCOC=O)c2ccc(C)cc21.
What is the InChIKey of 3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3,5-dimethyl-3-octadecylindol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid?
The InChIKey is SURPJBVZRFQAAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H71N3O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32-51(6)44-37-41(3)24-28-46(44)54(34-35-58-39-55)48(51)30-26-42(38-52)25-29-47-50(4,5)43-36-40(2)23-27-45(43)53(47)33-31-49(56)57/h23-30,36-37,39H,7-22,31-35H2,1-6H3/p+1.
What are the key properties of 3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3,5-dimethyl-3-octadecylindol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid?
3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3,5-dimethyl-3-octadecylindol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid has a molecular weight of 791.15 g/mol, XLogP of 12.65, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3,5-dimethyl-3-octadecylindol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 58321783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).