[4-[(2E,4E)-5-[4-(dimethylamino)-4-methylcyclohexa-1,5-dien-1-yl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C22H29N2+ — CID 130240313

IUPAC[4-[(2E,4E)-5-[4-(dimethylamino)-4-methylcyclohexa-1,5-dien-1-yl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCN(C)C1(C)C=CC(/C=C/C=C/C=C2C=CC(=[N+](C)C)C=C2)=CC1
InChIInChI=1S/C22H29N2/c1-22(24(4)5)17-15-20(16-18-22)10-8-6-7-9-19-11-13-21(14-12-19)23(2)3/h6-17H,18H2,1-5H3/q+1/b7-6+,10-8+
InChIKeyLVDIXCPHSVAASZ-LQPGMRSMSA-N
MW321.49 g/mol
LogP4.07
Rot. Bonds4

About [4-[(2E,4E)-5-[4-(dimethylamino)-4-methylcyclohexa-1,5-dien-1-yl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[4-[(2E,4E)-5-[4-(dimethylamino)-4-methylcyclohexa-1,5-dien-1-yl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 130240313) has the molecular formula C22H29N2+ and a molecular weight of 321.49 g/mol. Its IUPAC name is [4-[(2E,4E)-5-[4-(dimethylamino)-4-methylcyclohexa-1,5-dien-1-yl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[4-[(2E,4E)-5-[4-(dimethylamino)-4-methylcyclohexa-1,5-dien-1-yl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
PubChem CID130240313
Molecular FormulaC22H29N2+
Molecular Weight321.49 g/mol
Exact Mass321.23
IUPAC Name[4-[(2E,4E)-5-[4-(dimethylamino)-4-methylcyclohexa-1,5-dien-1-yl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCN(C)C1(C)C=CC(/C=C/C=C/C=C2C=CC(=[N+](C)C)C=C2)=CC1
InChIInChI=1S/C22H29N2/c1-22(24(4)5)17-15-20(16-18-22)10-8-6-7-9-19-11-13-21(14-12-19)23(2)3/h6-17H,18H2,1-5H3/q+1/b7-6+,10-8+
InChIKeyLVDIXCPHSVAASZ-LQPGMRSMSA-N
XLogP4.07
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 54.07
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-[(2E,4E)-5-[4-(dimethylamino)-4-methylcyclohexa-1,5-dien-1-yl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The IUPAC name of [4-[(2E,4E)-5-[4-(dimethylamino)-4-methylcyclohexa-1,5-dien-1-yl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 130240313) is [4-[(2E,4E)-5-[4-(dimethylamino)-4-methylcyclohexa-1,5-dien-1-yl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.
What is the SMILES notation for [4-[(2E,4E)-5-[4-(dimethylamino)-4-methylcyclohexa-1,5-dien-1-yl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The canonical SMILES for [4-[(2E,4E)-5-[4-(dimethylamino)-4-methylcyclohexa-1,5-dien-1-yl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is CN(C)C1(C)C=CC(/C=C/C=C/C=C2C=CC(=[N+](C)C)C=C2)=CC1.
What is the InChIKey of [4-[(2E,4E)-5-[4-(dimethylamino)-4-methylcyclohexa-1,5-dien-1-yl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The InChIKey is LVDIXCPHSVAASZ-LQPGMRSMSA-N. The full InChI is InChI=1S/C22H29N2/c1-22(24(4)5)17-15-20(16-18-22)10-8-6-7-9-19-11-13-21(14-12-19)23(2)3/h6-17H,18H2,1-5H3/q+1/b7-6+,10-8+.
What are the key properties of [4-[(2E,4E)-5-[4-(dimethylamino)-4-methylcyclohexa-1,5-dien-1-yl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
[4-[(2E,4E)-5-[4-(dimethylamino)-4-methylcyclohexa-1,5-dien-1-yl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 321.49 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2E,4E)-5-[4-(dimethylamino)-4-methylcyclohexa-1,5-dien-1-yl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 130240313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).