1-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium

C30H30ClN2+ — CID 58709226

About 1-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium

1-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium (PubChem CID 58709226) has the molecular formula C30H30ClN2+ and a molecular weight of 454.04 g/mol. Its IUPAC name is 1-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium.

Molecular Properties

• Compound Name: 1-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium
• PubChem CID: 58709226
• Molecular Formula: C30H30ClN2+
• Molecular Weight: 454.04 g/mol
• Exact Mass: 453.21
• IUPAC Name: 1-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium
• SMILES: CN1CCc2ccccc2/C1=C\C=C1/CCCC(/C=C/c2c3ccccc3cc[n+]2C)=C1Cl
• InChI: InChI=1S/C30H30ClN2/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/h3-6,8-9,12-18,20H,7,10-11,19,21H2,1-2H3/q+1
• InChIKey: OEYAHPROVXYRDC-UHFFFAOYSA-N
• XLogP: 6.81
• 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	454.04
LogP ≤ 5	6.81
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-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium?

The IUPAC name of 1-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium (CID 58709226) is 1-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium.

What is the SMILES notation for 1-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium?

The canonical SMILES for 1-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium is CN1CCc2ccccc2/C1=C\C=C1/CCCC(/C=C/c2c3ccccc3cc[n+]2C)=C1Cl.

What is the InChIKey of 1-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium?

The InChIKey is OEYAHPROVXYRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN2/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/h3-6,8-9,12-18,20H,7,10-11,19,21H2,1-2H3/q+1.

What are the key properties of 1-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium?

1-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium has a molecular weight of 454.04 g/mol, XLogP of 6.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium is sourced from PubChem (CID 58709226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).