carbanide;1-ethyl-2-[3-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-methylhex-2-enylidene]quinoline

C32H38N2 — CID 162118638

About carbanide;1-ethyl-2-[3-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-methylhex-2-enylidene]quinoline

carbanide;1-ethyl-2-[3-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-methylhex-2-enylidene]quinoline (PubChem CID 162118638) has the molecular formula C32H38N2 and a molecular weight of 450.67 g/mol. Its IUPAC name is carbanide;1-ethyl-2-[3-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-methylhex-2-enylidene]quinoline.

Molecular Properties

• Compound Name: carbanide;1-ethyl-2-[3-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-methylhex-2-enylidene]quinoline
• PubChem CID: 162118638
• Molecular Formula: C32H38N2
• Molecular Weight: 450.67 g/mol
• Exact Mass: 450.30
• IUPAC Name: carbanide;1-ethyl-2-[3-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-methylhex-2-enylidene]quinoline
• SMILES: CCC(C)C(C=Cc1ccc2ccccc2[n+]1CC)=CC=C1C=Cc2ccccc2N1CC.[CH3-]
• InChI: InChI=1S/C31H35N2.CH3/c1-5-24(4)25(16-20-28-22-18-26-12-8-10-14-30(26)32(28)6-2)17-21-29-23-19-27-13-9-11-15-31(27)33(29)7-3;/h8-24H,5-7H2,1-4H3;1H3/q+1;-1
• InChIKey: ZHCLVWYRNBKOCZ-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 7.12 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.67
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 carbanide;1-ethyl-2-[3-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-methylhex-2-enylidene]quinoline?

The IUPAC name of carbanide;1-ethyl-2-[3-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-methylhex-2-enylidene]quinoline (CID 162118638) is carbanide;1-ethyl-2-[3-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-methylhex-2-enylidene]quinoline.

What is the SMILES notation for carbanide;1-ethyl-2-[3-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-methylhex-2-enylidene]quinoline?

The canonical SMILES for carbanide;1-ethyl-2-[3-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-methylhex-2-enylidene]quinoline is CCC(C)C(C=Cc1ccc2ccccc2[n+]1CC)=CC=C1C=Cc2ccccc2N1CC.[CH3-].

What is the InChIKey of carbanide;1-ethyl-2-[3-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-methylhex-2-enylidene]quinoline?

The InChIKey is ZHCLVWYRNBKOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N2.CH3/c1-5-24(4)25(16-20-28-22-18-26-12-8-10-14-30(26)32(28)6-2)17-21-29-23-19-27-13-9-11-15-31(27)33(29)7-3;/h8-24H,5-7H2,1-4H3;1H3/q+1;-1.

What are the key properties of carbanide;1-ethyl-2-[3-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-methylhex-2-enylidene]quinoline?

carbanide;1-ethyl-2-[3-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-methylhex-2-enylidene]quinoline has a molecular weight of 450.67 g/mol, XLogP of 8.02, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;1-ethyl-2-[3-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-methylhex-2-enylidene]quinoline is sourced from PubChem (CID 162118638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).