2-[(2E,4E)-3,5-dimethyl-8-(5-methylcyclohepta-1,4,6-trien-1-yl)undeca-2,4-dien-2-yl]-3-methyl-5-prop-1-en-2-yl-2,4,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

C31H47N3 — CID 130216285

IUPAC2-[(2E,4E)-3,5-dimethyl-8-(5-methylcyclohepta-1,4,6-trien-1-yl)undeca-2,4-dien-2-yl]-3-methyl-5-prop-1-en-2-yl-2,4,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
SMILESC=C(C)N1CCC2=C(C1)N(C)C(/C(C)=C(C)/C=C(\C)CCC(CCC)C1=CCC=C(C)C=C1)N2
InChIInChI=1S/C31H47N3/c1-9-11-27(28-13-10-12-23(4)14-16-28)17-15-24(5)20-25(6)26(7)31-32-29-18-19-34(22(2)3)21-30(29)33(31)8/h12-14,16,20,27,31-32H,2,9-11,15,17-19,21H2,1,3-8H3/b24-20+,26-25+
InChIKeyQNRRVVHJESYYBF-AFYGLASUSA-N
MW461.74 g/mol
LogP7.61
Rot. Bonds9

About 2-[(2E,4E)-3,5-dimethyl-8-(5-methylcyclohepta-1,4,6-trien-1-yl)undeca-2,4-dien-2-yl]-3-methyl-5-prop-1-en-2-yl-2,4,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

2-[(2E,4E)-3,5-dimethyl-8-(5-methylcyclohepta-1,4,6-trien-1-yl)undeca-2,4-dien-2-yl]-3-methyl-5-prop-1-en-2-yl-2,4,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine (PubChem CID 130216285) has the molecular formula C31H47N3 and a molecular weight of 461.74 g/mol. Its IUPAC name is 2-[(2E,4E)-3,5-dimethyl-8-(5-methylcyclohepta-1,4,6-trien-1-yl)undeca-2,4-dien-2-yl]-3-methyl-5-prop-1-en-2-yl-2,4,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[(2E,4E)-3,5-dimethyl-8-(5-methylcyclohepta-1,4,6-trien-1-yl)undeca-2,4-dien-2-yl]-3-methyl-5-prop-1-en-2-yl-2,4,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
PubChem CID130216285
Molecular FormulaC31H47N3
Molecular Weight461.74 g/mol
Exact Mass461.38
IUPAC Name2-[(2E,4E)-3,5-dimethyl-8-(5-methylcyclohepta-1,4,6-trien-1-yl)undeca-2,4-dien-2-yl]-3-methyl-5-prop-1-en-2-yl-2,4,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
SMILESC=C(C)N1CCC2=C(C1)N(C)C(/C(C)=C(C)/C=C(\C)CCC(CCC)C1=CCC=C(C)C=C1)N2
InChIInChI=1S/C31H47N3/c1-9-11-27(28-13-10-12-23(4)14-16-28)17-15-24(5)20-25(6)26(7)31-32-29-18-19-34(22(2)3)21-30(29)33(31)8/h12-14,16,20,27,31-32H,2,9-11,15,17-19,21H2,1,3-8H3/b24-20+,26-25+
InChIKeyQNRRVVHJESYYBF-AFYGLASUSA-N
XLogP7.61
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.74
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2E,4E)-3,5-dimethyl-8-(5-methylcyclohepta-1,4,6-trien-1-yl)undeca-2,4-dien-2-yl]-3-methyl-5-prop-1-en-2-yl-2,4,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine with MolForge

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Related Compounds

11-Ethyl-2-piperazin-1-yl-3-prop-1-en-2-yl-4-prop-2-enylidene-3-azabicyclo[6.5.0]trideca-1,6,7-triene
CID 91585357
(3Z)-2-N-[[4-(2-cyclohepta-1,3,6-trien-1-ylethyl)piperidin-1-yl]methyl]-3-N-[(2Z,4Z)-hexa-2,4-dienyl]penta-1,3-diene-2,3,4-triamine;ethane
CID 142855679
N'-[1-[(3Z)-3-ethylidene-5-methyl-2-methylidene-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]ethenyl]-N',3-dimethylpentane-1,5-diamine
CID 145194433
(6Z)-N-ethyl-N-[4-[(4E,5E)-4-ethylidene-5-prop-2-enylideneimidazolidin-1-yl]butyl]-4,9-dimethyl-6-prop-2-enylidenedec-8-en-1-amine
CID 155358670
(7Z)-3-but-1-en-2-yl-6-(2,4-dimethylpenta-1,3-dien-3-yl)-2-methylidene-4-prop-1-en-2-yl-4,5,6,9-tetrahydro-1H-1,3-diazonine
CID 156071736
3-N-methyl-2-N-[1-[methyl-[4-methyl-4-(3-methylbut-3-enyl)cyclohexa-1,5-dien-1-yl]amino]prop-2-enyl]but-1-ene-2,3-diamine
CID 170091124
(3Z)-2-N-[[4-(2-cyclohepta-1,3,6-trien-1-ylethyl)piperidin-1-yl]methyl]-3-N-[(2Z,4Z)-hexa-2,4-dienyl]penta-1,3-diene-2,3,4-triamine
CID 142855680

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E)-3,5-dimethyl-8-(5-methylcyclohepta-1,4,6-trien-1-yl)undeca-2,4-dien-2-yl]-3-methyl-5-prop-1-en-2-yl-2,4,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine?
The IUPAC name of 2-[(2E,4E)-3,5-dimethyl-8-(5-methylcyclohepta-1,4,6-trien-1-yl)undeca-2,4-dien-2-yl]-3-methyl-5-prop-1-en-2-yl-2,4,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine (CID 130216285) is 2-[(2E,4E)-3,5-dimethyl-8-(5-methylcyclohepta-1,4,6-trien-1-yl)undeca-2,4-dien-2-yl]-3-methyl-5-prop-1-en-2-yl-2,4,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[(2E,4E)-3,5-dimethyl-8-(5-methylcyclohepta-1,4,6-trien-1-yl)undeca-2,4-dien-2-yl]-3-methyl-5-prop-1-en-2-yl-2,4,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[(2E,4E)-3,5-dimethyl-8-(5-methylcyclohepta-1,4,6-trien-1-yl)undeca-2,4-dien-2-yl]-3-methyl-5-prop-1-en-2-yl-2,4,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine is C=C(C)N1CCC2=C(C1)N(C)C(/C(C)=C(C)/C=C(\C)CCC(CCC)C1=CCC=C(C)C=C1)N2.
What is the InChIKey of 2-[(2E,4E)-3,5-dimethyl-8-(5-methylcyclohepta-1,4,6-trien-1-yl)undeca-2,4-dien-2-yl]-3-methyl-5-prop-1-en-2-yl-2,4,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine?
The InChIKey is QNRRVVHJESYYBF-AFYGLASUSA-N. The full InChI is InChI=1S/C31H47N3/c1-9-11-27(28-13-10-12-23(4)14-16-28)17-15-24(5)20-25(6)26(7)31-32-29-18-19-34(22(2)3)21-30(29)33(31)8/h12-14,16,20,27,31-32H,2,9-11,15,17-19,21H2,1,3-8H3/b24-20+,26-25+.
What are the key properties of 2-[(2E,4E)-3,5-dimethyl-8-(5-methylcyclohepta-1,4,6-trien-1-yl)undeca-2,4-dien-2-yl]-3-methyl-5-prop-1-en-2-yl-2,4,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine?
2-[(2E,4E)-3,5-dimethyl-8-(5-methylcyclohepta-1,4,6-trien-1-yl)undeca-2,4-dien-2-yl]-3-methyl-5-prop-1-en-2-yl-2,4,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine has a molecular weight of 461.74 g/mol, XLogP of 7.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-3,5-dimethyl-8-(5-methylcyclohepta-1,4,6-trien-1-yl)undeca-2,4-dien-2-yl]-3-methyl-5-prop-1-en-2-yl-2,4,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 130216285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).