4-[(2E,4E)-5-(3-ethylcyclohexyl)-3-methylpenta-2,4-dienyl]-N-[(3Z)-hexa-3,5-dien-2-yl]-N,2,5-trimethylcyclohexan-1-amine

C29H49N — CID 142548488

IUPAC4-[(2E,4E)-5-(3-ethylcyclohexyl)-3-methylpenta-2,4-dienyl]-N-[(3Z)-hexa-3,5-dien-2-yl]-N,2,5-trimethylcyclohexan-1-amine
SMILESC=C/C=C\C(C)N(C)C1CC(C)C(C/C=C(C)/C=C/C2CCCC(CC)C2)CC1C
InChIInChI=1S/C29H49N/c1-8-10-12-25(6)30(7)29-20-23(4)28(19-24(29)5)18-16-22(3)15-17-27-14-11-13-26(9-2)21-27/h8,10,12,15-17,23-29H,1,9,11,13-14,18-21H2,2-7H3/b12-10-,17-15+,22-16+
InChIKeyFNDPJRPJJNODSP-VLVGQPSJSA-N
MW411.72 g/mol
LogP8.21
Rot. Bonds9

About 4-[(2E,4E)-5-(3-ethylcyclohexyl)-3-methylpenta-2,4-dienyl]-N-[(3Z)-hexa-3,5-dien-2-yl]-N,2,5-trimethylcyclohexan-1-amine

4-[(2E,4E)-5-(3-ethylcyclohexyl)-3-methylpenta-2,4-dienyl]-N-[(3Z)-hexa-3,5-dien-2-yl]-N,2,5-trimethylcyclohexan-1-amine (PubChem CID 142548488) has the molecular formula C29H49N and a molecular weight of 411.72 g/mol. Its IUPAC name is 4-[(2E,4E)-5-(3-ethylcyclohexyl)-3-methylpenta-2,4-dienyl]-N-[(3Z)-hexa-3,5-dien-2-yl]-N,2,5-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name4-[(2E,4E)-5-(3-ethylcyclohexyl)-3-methylpenta-2,4-dienyl]-N-[(3Z)-hexa-3,5-dien-2-yl]-N,2,5-trimethylcyclohexan-1-amine
PubChem CID142548488
Molecular FormulaC29H49N
Molecular Weight411.72 g/mol
Exact Mass411.39
IUPAC Name4-[(2E,4E)-5-(3-ethylcyclohexyl)-3-methylpenta-2,4-dienyl]-N-[(3Z)-hexa-3,5-dien-2-yl]-N,2,5-trimethylcyclohexan-1-amine
SMILESC=C/C=C\C(C)N(C)C1CC(C)C(C/C=C(C)/C=C/C2CCCC(CC)C2)CC1C
InChIInChI=1S/C29H49N/c1-8-10-12-25(6)30(7)29-20-23(4)28(19-24(29)5)18-16-22(3)15-17-27-14-11-13-26(9-2)21-27/h8,10,12,15-17,23-29H,1,9,11,13-14,18-21H2,2-7H3/b12-10-,17-15+,22-16+
InChIKeyFNDPJRPJJNODSP-VLVGQPSJSA-N
XLogP8.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.72
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E)-5-(3-ethylcyclohexyl)-3-methylpenta-2,4-dienyl]-N-[(3Z)-hexa-3,5-dien-2-yl]-N,2,5-trimethylcyclohexan-1-amine?
The IUPAC name of 4-[(2E,4E)-5-(3-ethylcyclohexyl)-3-methylpenta-2,4-dienyl]-N-[(3Z)-hexa-3,5-dien-2-yl]-N,2,5-trimethylcyclohexan-1-amine (CID 142548488) is 4-[(2E,4E)-5-(3-ethylcyclohexyl)-3-methylpenta-2,4-dienyl]-N-[(3Z)-hexa-3,5-dien-2-yl]-N,2,5-trimethylcyclohexan-1-amine.
What is the SMILES notation for 4-[(2E,4E)-5-(3-ethylcyclohexyl)-3-methylpenta-2,4-dienyl]-N-[(3Z)-hexa-3,5-dien-2-yl]-N,2,5-trimethylcyclohexan-1-amine?
The canonical SMILES for 4-[(2E,4E)-5-(3-ethylcyclohexyl)-3-methylpenta-2,4-dienyl]-N-[(3Z)-hexa-3,5-dien-2-yl]-N,2,5-trimethylcyclohexan-1-amine is C=C/C=C\C(C)N(C)C1CC(C)C(C/C=C(C)/C=C/C2CCCC(CC)C2)CC1C.
What is the InChIKey of 4-[(2E,4E)-5-(3-ethylcyclohexyl)-3-methylpenta-2,4-dienyl]-N-[(3Z)-hexa-3,5-dien-2-yl]-N,2,5-trimethylcyclohexan-1-amine?
The InChIKey is FNDPJRPJJNODSP-VLVGQPSJSA-N. The full InChI is InChI=1S/C29H49N/c1-8-10-12-25(6)30(7)29-20-23(4)28(19-24(29)5)18-16-22(3)15-17-27-14-11-13-26(9-2)21-27/h8,10,12,15-17,23-29H,1,9,11,13-14,18-21H2,2-7H3/b12-10-,17-15+,22-16+.
What are the key properties of 4-[(2E,4E)-5-(3-ethylcyclohexyl)-3-methylpenta-2,4-dienyl]-N-[(3Z)-hexa-3,5-dien-2-yl]-N,2,5-trimethylcyclohexan-1-amine?
4-[(2E,4E)-5-(3-ethylcyclohexyl)-3-methylpenta-2,4-dienyl]-N-[(3Z)-hexa-3,5-dien-2-yl]-N,2,5-trimethylcyclohexan-1-amine has a molecular weight of 411.72 g/mol, XLogP of 8.21, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4E)-5-(3-ethylcyclohexyl)-3-methylpenta-2,4-dienyl]-N-[(3Z)-hexa-3,5-dien-2-yl]-N,2,5-trimethylcyclohexan-1-amine is sourced from PubChem (CID 142548488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).