(3E,5E)-9-ethyl-4-(1-ethynylcyclohexyl)-6-methyl-N-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]undeca-1,3,5-trien-2-amine

C32H49N — CID 134293679

IUPAC(3E,5E)-9-ethyl-4-(1-ethynylcyclohexyl)-6-methyl-N-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]undeca-1,3,5-trien-2-amine
SMILESC#CC1(C(/C=C(\C)CCC(CC)CC)=C/C(=C)NC(=C)/C=C(\C=C/C)C(C)C)CCCCC1
InChIInChI=1S/C32H49N/c1-10-17-30(25(5)6)23-27(8)33-28(9)24-31(32(13-4)20-15-14-16-21-32)22-26(7)18-19-29(11-2)12-3/h4,10,17,22-25,29,33H,8-9,11-12,14-16,18-21H2,1-3,5-7H3/b17-10-,26-22+,30-23+,31-24+
InChIKeyCAVQSWXSOQIEBD-AMONHXDWSA-N
MW447.75 g/mol
LogP9.43
Rot. Bonds13

About (3E,5E)-9-ethyl-4-(1-ethynylcyclohexyl)-6-methyl-N-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]undeca-1,3,5-trien-2-amine

(3E,5E)-9-ethyl-4-(1-ethynylcyclohexyl)-6-methyl-N-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]undeca-1,3,5-trien-2-amine (PubChem CID 134293679) has the molecular formula C32H49N and a molecular weight of 447.75 g/mol. Its IUPAC name is (3E,5E)-9-ethyl-4-(1-ethynylcyclohexyl)-6-methyl-N-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]undeca-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E,5E)-9-ethyl-4-(1-ethynylcyclohexyl)-6-methyl-N-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]undeca-1,3,5-trien-2-amine
PubChem CID134293679
Molecular FormulaC32H49N
Molecular Weight447.75 g/mol
Exact Mass447.39
IUPAC Name(3E,5E)-9-ethyl-4-(1-ethynylcyclohexyl)-6-methyl-N-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]undeca-1,3,5-trien-2-amine
SMILESC#CC1(C(/C=C(\C)CCC(CC)CC)=C/C(=C)NC(=C)/C=C(\C=C/C)C(C)C)CCCCC1
InChIInChI=1S/C32H49N/c1-10-17-30(25(5)6)23-27(8)33-28(9)24-31(32(13-4)20-15-14-16-21-32)22-26(7)18-19-29(11-2)12-3/h4,10,17,22-25,29,33H,8-9,11-12,14-16,18-21H2,1-3,5-7H3/b17-10-,26-22+,30-23+,31-24+
InChIKeyCAVQSWXSOQIEBD-AMONHXDWSA-N
XLogP9.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.75
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-9-ethyl-4-(1-ethynylcyclohexyl)-6-methyl-N-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]undeca-1,3,5-trien-2-amine?
The IUPAC name of (3E,5E)-9-ethyl-4-(1-ethynylcyclohexyl)-6-methyl-N-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]undeca-1,3,5-trien-2-amine (CID 134293679) is (3E,5E)-9-ethyl-4-(1-ethynylcyclohexyl)-6-methyl-N-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]undeca-1,3,5-trien-2-amine.
What is the SMILES notation for (3E,5E)-9-ethyl-4-(1-ethynylcyclohexyl)-6-methyl-N-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]undeca-1,3,5-trien-2-amine?
The canonical SMILES for (3E,5E)-9-ethyl-4-(1-ethynylcyclohexyl)-6-methyl-N-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]undeca-1,3,5-trien-2-amine is C#CC1(C(/C=C(\C)CCC(CC)CC)=C/C(=C)NC(=C)/C=C(\C=C/C)C(C)C)CCCCC1.
What is the InChIKey of (3E,5E)-9-ethyl-4-(1-ethynylcyclohexyl)-6-methyl-N-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]undeca-1,3,5-trien-2-amine?
The InChIKey is CAVQSWXSOQIEBD-AMONHXDWSA-N. The full InChI is InChI=1S/C32H49N/c1-10-17-30(25(5)6)23-27(8)33-28(9)24-31(32(13-4)20-15-14-16-21-32)22-26(7)18-19-29(11-2)12-3/h4,10,17,22-25,29,33H,8-9,11-12,14-16,18-21H2,1-3,5-7H3/b17-10-,26-22+,30-23+,31-24+.
What are the key properties of (3E,5E)-9-ethyl-4-(1-ethynylcyclohexyl)-6-methyl-N-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]undeca-1,3,5-trien-2-amine?
(3E,5E)-9-ethyl-4-(1-ethynylcyclohexyl)-6-methyl-N-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]undeca-1,3,5-trien-2-amine has a molecular weight of 447.75 g/mol, XLogP of 9.43, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-9-ethyl-4-(1-ethynylcyclohexyl)-6-methyl-N-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]undeca-1,3,5-trien-2-amine is sourced from PubChem (CID 134293679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).