1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline

C30H28ClN2+ — CID 76574862

About 1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline

1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline (PubChem CID 76574862) has the molecular formula C30H28ClN2+ and a molecular weight of 452.02 g/mol. Its IUPAC name is 1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline.

Molecular Properties

• Compound Name: 1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline
• PubChem CID: 76574862
• Molecular Formula: C30H28ClN2+
• Molecular Weight: 452.02 g/mol
• Exact Mass: 451.19
• IUPAC Name: 1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline
• SMILES: CN1C=Cc2ccccc2C1=CC=C1CCCC(C=Cc2c3ccccc3cc[n+]2C)=C1Cl
• InChI: InChI=1S/C30H28ClN2/c1-32-20-18-22-8-3-5-12-26(22)28(32)16-14-24-10-7-11-25(30(24)31)15-17-29-27-13-6-4-9-23(27)19-21-33(29)2/h3-6,8-9,12-21H,7,10-11H2,1-2H3/q+1
• InChIKey: YCDIQGBQZUXYKO-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 7.12 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.02
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline?

The IUPAC name of 1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline (CID 76574862) is 1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline.

What is the SMILES notation for 1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline?

The canonical SMILES for 1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline is CN1C=Cc2ccccc2C1=CC=C1CCCC(C=Cc2c3ccccc3cc[n+]2C)=C1Cl.

What is the InChIKey of 1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline?

The InChIKey is YCDIQGBQZUXYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN2/c1-32-20-18-22-8-3-5-12-26(22)28(32)16-14-24-10-7-11-25(30(24)31)15-17-29-27-13-6-4-9-23(27)19-21-33(29)2/h3-6,8-9,12-21H,7,10-11H2,1-2H3/q+1.

What are the key properties of 1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline?

1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline has a molecular weight of 452.02 g/mol, XLogP of 7.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline is sourced from PubChem (CID 76574862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).