[4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclopenten-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium

C28H41N2+ — CID 59189357

About [4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclopenten-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium

[4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclopenten-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium (PubChem CID 59189357) has the molecular formula C28H41N2+ and a molecular weight of 405.65 g/mol. Its IUPAC name is [4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclopenten-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclopenten-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium
• PubChem CID: 59189357
• Molecular Formula: C28H41N2+
• Molecular Weight: 405.65 g/mol
• Exact Mass: 405.33
• IUPAC Name: [4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclopenten-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium
• SMILES: CC1=C(C)C(=[N+](C)C)CC1=C(C)C1=C(C)C(=C(C)C2=C(C)C(C)=C(N(C)C)C2)CC1
• InChI: InChI=1S/C28H41N2/c1-16-18(3)27(29(8)9)14-25(16)21(6)23-12-13-24(20(23)5)22(7)26-15-28(30(10)11)19(4)17(26)2/h12-15H2,1-11H3/q+1
• InChIKey: KZMTYHUFRBQBTB-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.65
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclopenten-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium?

The IUPAC name of [4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclopenten-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium (CID 59189357) is [4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclopenten-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium.

What is the SMILES notation for [4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclopenten-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium?

The canonical SMILES for [4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclopenten-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium is CC1=C(C)C(=[N+](C)C)CC1=C(C)C1=C(C)C(=C(C)C2=C(C)C(C)=C(N(C)C)C2)CC1.

What is the InChIKey of [4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclopenten-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium?

The InChIKey is KZMTYHUFRBQBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N2/c1-16-18(3)27(29(8)9)14-25(16)21(6)23-12-13-24(20(23)5)22(7)26-15-28(30(10)11)19(4)17(26)2/h12-15H2,1-11H3/q+1.

What are the key properties of [4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclopenten-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium?

[4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclopenten-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium has a molecular weight of 405.65 g/mol, XLogP of 6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclopenten-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium is sourced from PubChem (CID 59189357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).