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

C59H70N3O4+ — CID 140569942

About 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

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 (PubChem CID 140569942) has the molecular formula C59H70N3O4+ and a molecular weight of 885.23 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 140569942
• Molecular Formula: C59H70N3O4+
• Molecular Weight: 885.23 g/mol
• Exact Mass: 884.54
• IUPAC Name: 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
• SMILES: CCCCCCCCCCCCCCCCC1(C)/C(=C/C=C(C#N)/C=C/C2=[N+](CCC(=O)O)c3c(c4ccccc4c4ccccc34)C2(C)C)N(CCOC=O)c2c1ccc1ccccc21
• InChI: InChI=1S/C59H69N3O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-24-38-59(4)51-34-33-45-25-18-19-26-46(45)56(51)62(40-41-66-43-63)53(59)36-32-44(42-60)31-35-52-58(2,3)55-49-29-22-20-27-47(49)48-28-21-23-30-50(48)57(55)61(52)39-37-54(64)65/h18-23,25-36,43H,5-17,24,37-41H2,1-4H3/p+1
• InChIKey: SCXAJYZQKBUALS-UHFFFAOYSA-O
• XLogP: 14.71
• TPSA: 93.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 25
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.23
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCCCCCCCCCCCCCC1(C)/C(=C/C=C(C#N)/C=C/C2=[N+](CCC(=O)O)c3c(c4ccccc4c4ccccc34)C2(C)C)N(CCOC=O)c2c1ccc1ccccc21.

What is the InChIKey of 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?

The InChIKey is SCXAJYZQKBUALS-UHFFFAOYSA-O. The full InChI is InChI=1S/C59H69N3O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-24-38-59(4)51-34-33-45-25-18-19-26-46(45)56(51)62(40-41-66-43-63)53(59)36-32-44(42-60)31-35-52-58(2,3)55-49-29-22-20-27-47(49)48-28-21-23-30-50(48)57(55)61(52)39-37-54(64)65/h18-23,25-36,43H,5-17,24,37-41H2,1-4H3/p+1.

What are the key properties of 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?

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 has a molecular weight of 885.23 g/mol, XLogP of 14.71, 25 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 140569942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).