(3E)-N-[[(3Z)-3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)prop-2-enylidene]-1-methylcyclohexyl]methyl]-N-ethyl-3,6-dimethylhepta-1,3,6-trien-2-amine

C30H45N — CID 134343362

IUPAC(3E)-N-[[(3Z)-3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)prop-2-enylidene]-1-methylcyclohexyl]methyl]-N-ethyl-3,6-dimethylhepta-1,3,6-trien-2-amine
SMILESC=C(C)C/C=C(\C)C(=C)N(CC)CC1(C)CCC/C(=C/C(=C)C2=C(C)CCC=C2C)C1
InChIInChI=1S/C30H45N/c1-10-31(27(8)23(4)17-16-22(2)3)21-30(9)18-12-15-28(20-30)19-26(7)29-24(5)13-11-14-25(29)6/h13,17,19H,2,7-8,10-12,14-16,18,20-21H2,1,3-6,9H3/b23-17+,28-19-
InChIKeyJHIIODZPABJMFC-SPUSGNSMSA-N
MW419.70 g/mol
LogP8.85
Rot. Bonds9

About (3E)-N-[[(3Z)-3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)prop-2-enylidene]-1-methylcyclohexyl]methyl]-N-ethyl-3,6-dimethylhepta-1,3,6-trien-2-amine

(3E)-N-[[(3Z)-3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)prop-2-enylidene]-1-methylcyclohexyl]methyl]-N-ethyl-3,6-dimethylhepta-1,3,6-trien-2-amine (PubChem CID 134343362) has the molecular formula C30H45N and a molecular weight of 419.70 g/mol. Its IUPAC name is (3E)-N-[[(3Z)-3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)prop-2-enylidene]-1-methylcyclohexyl]methyl]-N-ethyl-3,6-dimethylhepta-1,3,6-trien-2-amine.

Molecular Properties

Compound Name(3E)-N-[[(3Z)-3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)prop-2-enylidene]-1-methylcyclohexyl]methyl]-N-ethyl-3,6-dimethylhepta-1,3,6-trien-2-amine
PubChem CID134343362
Molecular FormulaC30H45N
Molecular Weight419.70 g/mol
Exact Mass419.36
IUPAC Name(3E)-N-[[(3Z)-3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)prop-2-enylidene]-1-methylcyclohexyl]methyl]-N-ethyl-3,6-dimethylhepta-1,3,6-trien-2-amine
SMILESC=C(C)C/C=C(\C)C(=C)N(CC)CC1(C)CCC/C(=C/C(=C)C2=C(C)CCC=C2C)C1
InChIInChI=1S/C30H45N/c1-10-31(27(8)23(4)17-16-22(2)3)21-30(9)18-12-15-28(20-30)19-26(7)29-24(5)13-11-14-25(29)6/h13,17,19H,2,7-8,10-12,14-16,18,20-21H2,1,3-6,9H3/b23-17+,28-19-
InChIKeyJHIIODZPABJMFC-SPUSGNSMSA-N
XLogP8.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.70
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-[[(3Z)-3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)prop-2-enylidene]-1-methylcyclohexyl]methyl]-N-ethyl-3,6-dimethylhepta-1,3,6-trien-2-amine?
The IUPAC name of (3E)-N-[[(3Z)-3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)prop-2-enylidene]-1-methylcyclohexyl]methyl]-N-ethyl-3,6-dimethylhepta-1,3,6-trien-2-amine (CID 134343362) is (3E)-N-[[(3Z)-3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)prop-2-enylidene]-1-methylcyclohexyl]methyl]-N-ethyl-3,6-dimethylhepta-1,3,6-trien-2-amine.
What is the SMILES notation for (3E)-N-[[(3Z)-3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)prop-2-enylidene]-1-methylcyclohexyl]methyl]-N-ethyl-3,6-dimethylhepta-1,3,6-trien-2-amine?
The canonical SMILES for (3E)-N-[[(3Z)-3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)prop-2-enylidene]-1-methylcyclohexyl]methyl]-N-ethyl-3,6-dimethylhepta-1,3,6-trien-2-amine is C=C(C)C/C=C(\C)C(=C)N(CC)CC1(C)CCC/C(=C/C(=C)C2=C(C)CCC=C2C)C1.
What is the InChIKey of (3E)-N-[[(3Z)-3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)prop-2-enylidene]-1-methylcyclohexyl]methyl]-N-ethyl-3,6-dimethylhepta-1,3,6-trien-2-amine?
The InChIKey is JHIIODZPABJMFC-SPUSGNSMSA-N. The full InChI is InChI=1S/C30H45N/c1-10-31(27(8)23(4)17-16-22(2)3)21-30(9)18-12-15-28(20-30)19-26(7)29-24(5)13-11-14-25(29)6/h13,17,19H,2,7-8,10-12,14-16,18,20-21H2,1,3-6,9H3/b23-17+,28-19-.
What are the key properties of (3E)-N-[[(3Z)-3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)prop-2-enylidene]-1-methylcyclohexyl]methyl]-N-ethyl-3,6-dimethylhepta-1,3,6-trien-2-amine?
(3E)-N-[[(3Z)-3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)prop-2-enylidene]-1-methylcyclohexyl]methyl]-N-ethyl-3,6-dimethylhepta-1,3,6-trien-2-amine has a molecular weight of 419.70 g/mol, XLogP of 8.85, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[[(3Z)-3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)prop-2-enylidene]-1-methylcyclohexyl]methyl]-N-ethyl-3,6-dimethylhepta-1,3,6-trien-2-amine is sourced from PubChem (CID 134343362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).