4-[2-[2-chloro-3-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-ethylquinolin-1-amine

C32H33ClN3+ — CID 173497507

About 4-[2-[2-chloro-3-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-ethylquinolin-1-amine

4-[2-[2-chloro-3-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-ethylquinolin-1-amine (PubChem CID 173497507) has the molecular formula C32H33ClN3+ and a molecular weight of 495.09 g/mol. Its IUPAC name is 4-[2-[2-chloro-3-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-ethylquinolin-1-amine.

Molecular Properties

• Compound Name: 4-[2-[2-chloro-3-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-ethylquinolin-1-amine
• PubChem CID: 173497507
• Molecular Formula: C32H33ClN3+
• Molecular Weight: 495.09 g/mol
• Exact Mass: 494.24
• IUPAC Name: 4-[2-[2-chloro-3-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-ethylquinolin-1-amine
• SMILES: CCNN1C=CC(=CC=C2CCCC(C=Cc3cc[n+](CC)c4ccccc34)=C2Cl)c2ccccc21
• InChI: InChI=1S/C32H33ClN3/c1-3-34-36-23-21-25(29-13-6-8-15-31(29)36)17-19-27-11-9-10-26(32(27)33)18-16-24-20-22-35(4-2)30-14-7-5-12-28(24)30/h5-8,12-23,34H,3-4,9-11H2,1-2H3/q+1
• InChIKey: NBGDHBBRKYOVKS-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 19.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.09
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-chloro-3-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-ethylquinolin-1-amine?

The IUPAC name of 4-[2-[2-chloro-3-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-ethylquinolin-1-amine (CID 173497507) is 4-[2-[2-chloro-3-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-ethylquinolin-1-amine.

What is the SMILES notation for 4-[2-[2-chloro-3-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-ethylquinolin-1-amine?

The canonical SMILES for 4-[2-[2-chloro-3-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-ethylquinolin-1-amine is CCNN1C=CC(=CC=C2CCCC(C=Cc3cc[n+](CC)c4ccccc34)=C2Cl)c2ccccc21.

What is the InChIKey of 4-[2-[2-chloro-3-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-ethylquinolin-1-amine?

The InChIKey is NBGDHBBRKYOVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN3/c1-3-34-36-23-21-25(29-13-6-8-15-31(29)36)17-19-27-11-9-10-26(32(27)33)18-16-24-20-22-35(4-2)30-14-7-5-12-28(24)30/h5-8,12-23,34H,3-4,9-11H2,1-2H3/q+1.

What are the key properties of 4-[2-[2-chloro-3-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-ethylquinolin-1-amine?

4-[2-[2-chloro-3-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-ethylquinolin-1-amine has a molecular weight of 495.09 g/mol, XLogP of 7.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-chloro-3-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-ethylquinolin-1-amine is sourced from PubChem (CID 173497507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).