[(4Z)-4-[1-[(3E)-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 159610314

IUPAC[(4Z)-4-[1-[(3E)-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
SMILESCC1=C(C)/C(=C(/C)C2=C(C)/C(=C(\C)C3=C(C)C(C)=C(N(C)C)C3)CC2)CC1=[N+](C)C
InChIInChI=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
InChIKeyKZMTYHUFRBQBTB-UHFFFAOYSA-N
MW405.65 g/mol
LogP6.74
Rot. Bonds3

About [(4Z)-4-[1-[(3E)-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

[(4Z)-4-[1-[(3E)-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 159610314) has the molecular formula C28H41N2+ and a molecular weight of 405.65 g/mol. Its IUPAC name is [(4Z)-4-[1-[(3E)-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[(4Z)-4-[1-[(3E)-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 CID159610314
Molecular FormulaC28H41N2+
Molecular Weight405.65 g/mol
Exact Mass405.33
IUPAC Name[(4Z)-4-[1-[(3E)-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
SMILESCC1=C(C)/C(=C(/C)C2=C(C)/C(=C(\C)C3=C(C)C(C)=C(N(C)C)C3)CC2)CC1=[N+](C)C
InChIInChI=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
InChIKeyKZMTYHUFRBQBTB-UHFFFAOYSA-N
XLogP6.74
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.65
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(4Z)-4-[1-[(3E)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-[1-[(3E)-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 [(4Z)-4-[1-[(3E)-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 159610314) is [(4Z)-4-[1-[(3E)-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 [(4Z)-4-[1-[(3E)-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 [(4Z)-4-[1-[(3E)-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(=C(/C)C2=C(C)/C(=C(\C)C3=C(C)C(C)=C(N(C)C)C3)CC2)CC1=[N+](C)C.
What is the InChIKey of [(4Z)-4-[1-[(3E)-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 [(4Z)-4-[1-[(3E)-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?
[(4Z)-4-[1-[(3E)-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 [(4Z)-4-[1-[(3E)-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 159610314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).