(6Z,8E)-4-(2,3-dimethylcyclohexyl)-8-ethyl-N-methyl-5-methylidene-N-(7-methyloctan-4-yl)deca-1,6,8-trien-2-amine

C31H55N — CID 134257392

IUPAC(6Z,8E)-4-(2,3-dimethylcyclohexyl)-8-ethyl-N-methyl-5-methylidene-N-(7-methyloctan-4-yl)deca-1,6,8-trien-2-amine
SMILESC=C(/C=C\C(=C\C)CC)C(CC(=C)N(C)C(CCC)CCC(C)C)C1CCCC(C)C1C
InChIInChI=1S/C31H55N/c1-11-15-29(21-18-23(4)5)32(10)26(8)22-31(25(7)19-20-28(12-2)13-3)30-17-14-16-24(6)27(30)9/h12,19-20,23-24,27,29-31H,7-8,11,13-18,21-22H2,1-6,9-10H3/b20-19-,28-12+
InChIKeyJYJAOFNDTUPFQP-GTMLITORSA-N
MW441.79 g/mol
LogP9.58
Rot. Bonds14

About (6Z,8E)-4-(2,3-dimethylcyclohexyl)-8-ethyl-N-methyl-5-methylidene-N-(7-methyloctan-4-yl)deca-1,6,8-trien-2-amine

(6Z,8E)-4-(2,3-dimethylcyclohexyl)-8-ethyl-N-methyl-5-methylidene-N-(7-methyloctan-4-yl)deca-1,6,8-trien-2-amine (PubChem CID 134257392) has the molecular formula C31H55N and a molecular weight of 441.79 g/mol. Its IUPAC name is (6Z,8E)-4-(2,3-dimethylcyclohexyl)-8-ethyl-N-methyl-5-methylidene-N-(7-methyloctan-4-yl)deca-1,6,8-trien-2-amine.

Molecular Properties

Compound Name(6Z,8E)-4-(2,3-dimethylcyclohexyl)-8-ethyl-N-methyl-5-methylidene-N-(7-methyloctan-4-yl)deca-1,6,8-trien-2-amine
PubChem CID134257392
Molecular FormulaC31H55N
Molecular Weight441.79 g/mol
Exact Mass441.43
IUPAC Name(6Z,8E)-4-(2,3-dimethylcyclohexyl)-8-ethyl-N-methyl-5-methylidene-N-(7-methyloctan-4-yl)deca-1,6,8-trien-2-amine
SMILESC=C(/C=C\C(=C\C)CC)C(CC(=C)N(C)C(CCC)CCC(C)C)C1CCCC(C)C1C
InChIInChI=1S/C31H55N/c1-11-15-29(21-18-23(4)5)32(10)26(8)22-31(25(7)19-20-28(12-2)13-3)30-17-14-16-24(6)27(30)9/h12,19-20,23-24,27,29-31H,7-8,11,13-18,21-22H2,1-6,9-10H3/b20-19-,28-12+
InChIKeyJYJAOFNDTUPFQP-GTMLITORSA-N
XLogP9.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.79
LogP ≤ 59.58
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 (6Z,8E)-4-(2,3-dimethylcyclohexyl)-8-ethyl-N-methyl-5-methylidene-N-(7-methyloctan-4-yl)deca-1,6,8-trien-2-amine?
The IUPAC name of (6Z,8E)-4-(2,3-dimethylcyclohexyl)-8-ethyl-N-methyl-5-methylidene-N-(7-methyloctan-4-yl)deca-1,6,8-trien-2-amine (CID 134257392) is (6Z,8E)-4-(2,3-dimethylcyclohexyl)-8-ethyl-N-methyl-5-methylidene-N-(7-methyloctan-4-yl)deca-1,6,8-trien-2-amine.
What is the SMILES notation for (6Z,8E)-4-(2,3-dimethylcyclohexyl)-8-ethyl-N-methyl-5-methylidene-N-(7-methyloctan-4-yl)deca-1,6,8-trien-2-amine?
The canonical SMILES for (6Z,8E)-4-(2,3-dimethylcyclohexyl)-8-ethyl-N-methyl-5-methylidene-N-(7-methyloctan-4-yl)deca-1,6,8-trien-2-amine is C=C(/C=C\C(=C\C)CC)C(CC(=C)N(C)C(CCC)CCC(C)C)C1CCCC(C)C1C.
What is the InChIKey of (6Z,8E)-4-(2,3-dimethylcyclohexyl)-8-ethyl-N-methyl-5-methylidene-N-(7-methyloctan-4-yl)deca-1,6,8-trien-2-amine?
The InChIKey is JYJAOFNDTUPFQP-GTMLITORSA-N. The full InChI is InChI=1S/C31H55N/c1-11-15-29(21-18-23(4)5)32(10)26(8)22-31(25(7)19-20-28(12-2)13-3)30-17-14-16-24(6)27(30)9/h12,19-20,23-24,27,29-31H,7-8,11,13-18,21-22H2,1-6,9-10H3/b20-19-,28-12+.
What are the key properties of (6Z,8E)-4-(2,3-dimethylcyclohexyl)-8-ethyl-N-methyl-5-methylidene-N-(7-methyloctan-4-yl)deca-1,6,8-trien-2-amine?
(6Z,8E)-4-(2,3-dimethylcyclohexyl)-8-ethyl-N-methyl-5-methylidene-N-(7-methyloctan-4-yl)deca-1,6,8-trien-2-amine has a molecular weight of 441.79 g/mol, XLogP of 9.58, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,8E)-4-(2,3-dimethylcyclohexyl)-8-ethyl-N-methyl-5-methylidene-N-(7-methyloctan-4-yl)deca-1,6,8-trien-2-amine is sourced from PubChem (CID 134257392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).