2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium perchlorate

C36H38Cl2N2O4 — CID 90470910

About 2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium perchlorate

2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium perchlorate (PubChem CID 90470910) has the molecular formula C36H38Cl2N2O4 and a molecular weight of 633.62 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium perchlorate.

Molecular Properties

• Compound Name: 2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium perchlorate
• PubChem CID: 90470910
• Molecular Formula: C36H38Cl2N2O4
• Molecular Weight: 633.62 g/mol
• Exact Mass: 632.22
• IUPAC Name: 2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium perchlorate
• SMILES: CN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C36H38ClN2.ClHO4/c1-35(2)28-16-9-10-17-29(28)38(5)31(35)22-19-25-13-11-14-26(34(25)37)20-23-32-36(3,4)33-27-15-8-7-12-24(27)18-21-30(33)39(32)6;2-1(3,4)5/h7-10,12,15-23H,11,13-14H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: JDZZEISYGBHVMA-UHFFFAOYSA-M
• XLogP: 4.56
• TPSA: 98.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.62
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium perchlorate?

The IUPAC name of 2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium perchlorate (CID 90470910) is 2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium perchlorate.

What is the SMILES notation for 2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium perchlorate?

The canonical SMILES for 2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium perchlorate is CN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium perchlorate?

The InChIKey is JDZZEISYGBHVMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H38ClN2.ClHO4/c1-35(2)28-16-9-10-17-29(28)38(5)31(35)22-19-25-13-11-14-26(34(25)37)20-23-32-36(3,4)33-27-15-8-7-12-24(27)18-21-30(33)39(32)6;2-1(3,4)5/h7-10,12,15-23H,11,13-14H2,1-6H3;(H,2,3,4,5)/q+1;/p-1.

What are the key properties of 2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium perchlorate?

2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium perchlorate has a molecular weight of 633.62 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium perchlorate is sourced from PubChem (CID 90470910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).