[2-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-2-methylpent-4-en-2-yl]phenyl]-methylazanium

C31H38ClN2+ — CID 143723588

About [2-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-2-methylpent-4-en-2-yl]phenyl]-methylazanium

[2-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-2-methylpent-4-en-2-yl]phenyl]-methylazanium (PubChem CID 143723588) has the molecular formula C31H38ClN2+ and a molecular weight of 474.11 g/mol. Its IUPAC name is [2-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-2-methylpent-4-en-2-yl]phenyl]-methylazanium.

Molecular Properties

• Compound Name: [2-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-2-methylpent-4-en-2-yl]phenyl]-methylazanium
• PubChem CID: 143723588
• Molecular Formula: C31H38ClN2+
• Molecular Weight: 474.11 g/mol
• Exact Mass: 473.27
• IUPAC Name: [2-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-2-methylpent-4-en-2-yl]phenyl]-methylazanium
• SMILES: C[NH2+]c1ccccc1C(C)(C)C/C=C/C1=C(Cl)/C(=C/C=C2\N(C)c3ccccc3C2(C)C)CC1
• InChI: InChI=1S/C31H37ClN2/c1-30(2,24-13-7-9-15-26(24)33-5)21-11-12-22-17-18-23(29(22)32)19-20-28-31(3,4)25-14-8-10-16-27(25)34(28)6/h7-16,19-20,33H,17-18,21H2,1-6H3/p+1/b12-11+,23-19+,28-20-
• InChIKey: LZAZSPJDRHRAFP-CZTVRJQJSA-O
• XLogP: 7.26
• TPSA: 19.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.11
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-2-methylpent-4-en-2-yl]phenyl]-methylazanium?

The IUPAC name of [2-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-2-methylpent-4-en-2-yl]phenyl]-methylazanium (CID 143723588) is [2-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-2-methylpent-4-en-2-yl]phenyl]-methylazanium.

What is the SMILES notation for [2-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-2-methylpent-4-en-2-yl]phenyl]-methylazanium?

The canonical SMILES for [2-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-2-methylpent-4-en-2-yl]phenyl]-methylazanium is C[NH2+]c1ccccc1C(C)(C)C/C=C/C1=C(Cl)/C(=C/C=C2\N(C)c3ccccc3C2(C)C)CC1.

What is the InChIKey of [2-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-2-methylpent-4-en-2-yl]phenyl]-methylazanium?

The InChIKey is LZAZSPJDRHRAFP-CZTVRJQJSA-O. The full InChI is InChI=1S/C31H37ClN2/c1-30(2,24-13-7-9-15-26(24)33-5)21-11-12-22-17-18-23(29(22)32)19-20-28-31(3,4)25-14-8-10-16-27(25)34(28)6/h7-16,19-20,33H,17-18,21H2,1-6H3/p+1/b12-11+,23-19+,28-20-.

What are the key properties of [2-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-2-methylpent-4-en-2-yl]phenyl]-methylazanium?

[2-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-2-methylpent-4-en-2-yl]phenyl]-methylazanium has a molecular weight of 474.11 g/mol, XLogP of 7.26, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-2-methylpent-4-en-2-yl]phenyl]-methylazanium is sourced from PubChem (CID 143723588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).