[4-[(3E)-6-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium

C28H43N2+ — CID 59189222

IUPAC[4-[(3E)-6-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium
SMILESCC1=C(C)C(=[N+](C)C)CC1=C(C)/C(C)=C(\C)C(C)=C(C)C1=C(C)C(C)=C(N(C)C)C1
InChIInChI=1S/C28H43N2/c1-16(17(2)19(4)25-14-27(29(10)11)23(8)21(25)6)18(3)20(5)26-15-28(30(12)13)24(9)22(26)7/h14-15H2,1-13H3/q+1
InChIKeyHTVYEZSQEMFKQL-UHFFFAOYSA-N
MW407.67 g/mol
LogP6.98
Rot. Bonds4

About [4-[(3E)-6-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium

[4-[(3E)-6-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium (PubChem CID 59189222) has the molecular formula C28H43N2+ and a molecular weight of 407.67 g/mol. Its IUPAC name is [4-[(3E)-6-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[4-[(3E)-6-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium
PubChem CID59189222
Molecular FormulaC28H43N2+
Molecular Weight407.67 g/mol
Exact Mass407.34
IUPAC Name[4-[(3E)-6-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium
SMILESCC1=C(C)C(=[N+](C)C)CC1=C(C)/C(C)=C(\C)C(C)=C(C)C1=C(C)C(C)=C(N(C)C)C1
InChIInChI=1S/C28H43N2/c1-16(17(2)19(4)25-14-27(29(10)11)23(8)21(25)6)18(3)20(5)26-15-28(30(12)13)24(9)22(26)7/h14-15H2,1-13H3/q+1
InChIKeyHTVYEZSQEMFKQL-UHFFFAOYSA-N
XLogP6.98
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.67
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(3E)-6-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium?
The IUPAC name of [4-[(3E)-6-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium (CID 59189222) is [4-[(3E)-6-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium.
What is the SMILES notation for [4-[(3E)-6-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium?
The canonical SMILES for [4-[(3E)-6-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium is CC1=C(C)C(=[N+](C)C)CC1=C(C)/C(C)=C(\C)C(C)=C(C)C1=C(C)C(C)=C(N(C)C)C1.
What is the InChIKey of [4-[(3E)-6-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium?
The InChIKey is HTVYEZSQEMFKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N2/c1-16(17(2)19(4)25-14-27(29(10)11)23(8)21(25)6)18(3)20(5)26-15-28(30(12)13)24(9)22(26)7/h14-15H2,1-13H3/q+1.
What are the key properties of [4-[(3E)-6-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium?
[4-[(3E)-6-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium has a molecular weight of 407.67 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3E)-6-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium is sourced from PubChem (CID 59189222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).