3-[2-[4-ethyl-6-[1-(2-formyloxyethyl)-3-methyl-3-[(5-nitrofuran-2-yl)methyl]benzo[g]indol-2-ylidene]hexa-2,4-dien-2-yl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid

C50H48N3O7+ — CID 76796789

About 3-[2-[4-ethyl-6-[1-(2-formyloxyethyl)-3-methyl-3-[(5-nitrofuran-2-yl)methyl]benzo[g]indol-2-ylidene]hexa-2,4-dien-2-yl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid

3-[2-[4-ethyl-6-[1-(2-formyloxyethyl)-3-methyl-3-[(5-nitrofuran-2-yl)methyl]benzo[g]indol-2-ylidene]hexa-2,4-dien-2-yl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid (PubChem CID 76796789) has the molecular formula C50H48N3O7+ and a molecular weight of 802.95 g/mol. Its IUPAC name is 3-[2-[4-ethyl-6-[1-(2-formyloxyethyl)-3-methyl-3-[(5-nitrofuran-2-yl)methyl]benzo[g]indol-2-ylidene]hexa-2,4-dien-2-yl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[4-ethyl-6-[1-(2-formyloxyethyl)-3-methyl-3-[(5-nitrofuran-2-yl)methyl]benzo[g]indol-2-ylidene]hexa-2,4-dien-2-yl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
• PubChem CID: 76796789
• Molecular Formula: C50H48N3O7+
• Molecular Weight: 802.95 g/mol
• Exact Mass: 802.35
• IUPAC Name: 3-[2-[4-ethyl-6-[1-(2-formyloxyethyl)-3-methyl-3-[(5-nitrofuran-2-yl)methyl]benzo[g]indol-2-ylidene]hexa-2,4-dien-2-yl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
• SMILES: CCC(=CC=C1N(CCOC=O)c2c(ccc3ccccc23)C1(C)Cc1ccc([N+](=O)[O-])o1)C=C(C)C1=[N+](CCC(=O)O)c2c(c3ccccc3c3ccccc23)C1(C)C
• InChI: InChI=1S/C50H47N3O7/c1-6-33(29-32(2)48-49(3,4)45-39-17-11-9-15-37(39)38-16-10-12-18-40(38)47(45)52(48)26-25-44(55)56)19-23-42-50(5,30-35-21-24-43(60-35)53(57)58)41-22-20-34-13-7-8-14-36(34)46(41)51(42)27-28-59-31-54/h7-24,29,31H,6,25-28,30H2,1-5H3/p+1
• InChIKey: FFPUHGATJAJQIV-UHFFFAOYSA-O
• XLogP: 10.86
• TPSA: 126.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.95
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-ethyl-6-[1-(2-formyloxyethyl)-3-methyl-3-[(5-nitrofuran-2-yl)methyl]benzo[g]indol-2-ylidene]hexa-2,4-dien-2-yl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?

The IUPAC name of 3-[2-[4-ethyl-6-[1-(2-formyloxyethyl)-3-methyl-3-[(5-nitrofuran-2-yl)methyl]benzo[g]indol-2-ylidene]hexa-2,4-dien-2-yl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid (CID 76796789) is 3-[2-[4-ethyl-6-[1-(2-formyloxyethyl)-3-methyl-3-[(5-nitrofuran-2-yl)methyl]benzo[g]indol-2-ylidene]hexa-2,4-dien-2-yl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid.

What is the SMILES notation for 3-[2-[4-ethyl-6-[1-(2-formyloxyethyl)-3-methyl-3-[(5-nitrofuran-2-yl)methyl]benzo[g]indol-2-ylidene]hexa-2,4-dien-2-yl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?

The canonical SMILES for 3-[2-[4-ethyl-6-[1-(2-formyloxyethyl)-3-methyl-3-[(5-nitrofuran-2-yl)methyl]benzo[g]indol-2-ylidene]hexa-2,4-dien-2-yl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid is CCC(=CC=C1N(CCOC=O)c2c(ccc3ccccc23)C1(C)Cc1ccc([N+](=O)[O-])o1)C=C(C)C1=[N+](CCC(=O)O)c2c(c3ccccc3c3ccccc23)C1(C)C.

What is the InChIKey of 3-[2-[4-ethyl-6-[1-(2-formyloxyethyl)-3-methyl-3-[(5-nitrofuran-2-yl)methyl]benzo[g]indol-2-ylidene]hexa-2,4-dien-2-yl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?

The InChIKey is FFPUHGATJAJQIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H47N3O7/c1-6-33(29-32(2)48-49(3,4)45-39-17-11-9-15-37(39)38-16-10-12-18-40(38)47(45)52(48)26-25-44(55)56)19-23-42-50(5,30-35-21-24-43(60-35)53(57)58)41-22-20-34-13-7-8-14-36(34)46(41)51(42)27-28-59-31-54/h7-24,29,31H,6,25-28,30H2,1-5H3/p+1.

What are the key properties of 3-[2-[4-ethyl-6-[1-(2-formyloxyethyl)-3-methyl-3-[(5-nitrofuran-2-yl)methyl]benzo[g]indol-2-ylidene]hexa-2,4-dien-2-yl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?

3-[2-[4-ethyl-6-[1-(2-formyloxyethyl)-3-methyl-3-[(5-nitrofuran-2-yl)methyl]benzo[g]indol-2-ylidene]hexa-2,4-dien-2-yl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid has a molecular weight of 802.95 g/mol, XLogP of 10.86, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-ethyl-6-[1-(2-formyloxyethyl)-3-methyl-3-[(5-nitrofuran-2-yl)methyl]benzo[g]indol-2-ylidene]hexa-2,4-dien-2-yl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 76796789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).