3-[2-[5-[1-(2-formyloxyethyl)-3,3-dimethylbenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid

C43H41N2O4+ — CID 76796723

About 3-[2-[5-[1-(2-formyloxyethyl)-3,3-dimethylbenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid

3-[2-[5-[1-(2-formyloxyethyl)-3,3-dimethylbenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid (PubChem CID 76796723) has the molecular formula C43H41N2O4+ and a molecular weight of 649.81 g/mol. Its IUPAC name is 3-[2-[5-[1-(2-formyloxyethyl)-3,3-dimethylbenzo[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-[5-[1-(2-formyloxyethyl)-3,3-dimethylbenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
• PubChem CID: 76796723
• Molecular Formula: C43H41N2O4+
• Molecular Weight: 649.81 g/mol
• Exact Mass: 649.31
• IUPAC Name: 3-[2-[5-[1-(2-formyloxyethyl)-3,3-dimethylbenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
• SMILES: CC1(C)C(=CC=CC=CC2=[N+](CCC(=O)O)c3c(c4ccccc4c4ccccc34)C2(C)C)N(CCOC=O)c2c1ccc1ccccc21
• InChI: InChI=1S/C43H40N2O4/c1-42(2)35-23-22-29-14-8-9-15-30(29)40(35)45(26-27-49-28-46)36(42)20-6-5-7-21-37-43(3,4)39-33-18-12-10-16-31(33)32-17-11-13-19-34(32)41(39)44(37)25-24-38(47)48/h5-23,28H,24-27H2,1-4H3/p+1
• InChIKey: NMIYSQWBZVSICN-UHFFFAOYSA-O
• XLogP: 8.96
• TPSA: 69.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.81
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[1-(2-formyloxyethyl)-3,3-dimethylbenzo[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-[5-[1-(2-formyloxyethyl)-3,3-dimethylbenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid (CID 76796723) is 3-[2-[5-[1-(2-formyloxyethyl)-3,3-dimethylbenzo[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-[5-[1-(2-formyloxyethyl)-3,3-dimethylbenzo[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-[5-[1-(2-formyloxyethyl)-3,3-dimethylbenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid is CC1(C)C(=CC=CC=CC2=[N+](CCC(=O)O)c3c(c4ccccc4c4ccccc34)C2(C)C)N(CCOC=O)c2c1ccc1ccccc21.

What is the InChIKey of 3-[2-[5-[1-(2-formyloxyethyl)-3,3-dimethylbenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?

The InChIKey is NMIYSQWBZVSICN-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H40N2O4/c1-42(2)35-23-22-29-14-8-9-15-30(29)40(35)45(26-27-49-28-46)36(42)20-6-5-7-21-37-43(3,4)39-33-18-12-10-16-31(33)32-17-11-13-19-34(32)41(39)44(37)25-24-38(47)48/h5-23,28H,24-27H2,1-4H3/p+1.

What are the key properties of 3-[2-[5-[1-(2-formyloxyethyl)-3,3-dimethylbenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?

3-[2-[5-[1-(2-formyloxyethyl)-3,3-dimethylbenzo[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 649.81 g/mol, XLogP of 8.96, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[1-(2-formyloxyethyl)-3,3-dimethylbenzo[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 76796723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).