(2E,4E,6E,8E)-N-(6-aminohexyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

C26H42N2O — CID 139030801

IUPAC(2E,4E,6E,8E)-N-(6-aminohexyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NCCCCCCN)C(C)(C)CCC1
InChIInChI=1S/C26H42N2O/c1-21(15-16-24-23(3)14-11-17-26(24,4)5)12-10-13-22(2)20-25(29)28-19-9-7-6-8-18-27/h10,12-13,15-16,20H,6-9,11,14,17-19,27H2,1-5H3,(H,28,29)/b13-10+,16-15+,21-12+,22-20+
InChIKeyJLIZAOGFAANWLQ-CICHKUIQSA-N
MW398.64 g/mol
LogP6.15
Rot. Bonds11

About (2E,4E,6E,8E)-N-(6-aminohexyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

(2E,4E,6E,8E)-N-(6-aminohexyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 139030801) has the molecular formula C26H42N2O and a molecular weight of 398.64 g/mol. Its IUPAC name is (2E,4E,6E,8E)-N-(6-aminohexyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

Molecular Properties

Compound Name(2E,4E,6E,8E)-N-(6-aminohexyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
PubChem CID139030801
Molecular FormulaC26H42N2O
Molecular Weight398.64 g/mol
Exact Mass398.33
IUPAC Name(2E,4E,6E,8E)-N-(6-aminohexyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NCCCCCCN)C(C)(C)CCC1
InChIInChI=1S/C26H42N2O/c1-21(15-16-24-23(3)14-11-17-26(24,4)5)12-10-13-22(2)20-25(29)28-19-9-7-6-8-18-27/h10,12-13,15-16,20H,6-9,11,14,17-19,27H2,1-5H3,(H,28,29)/b13-10+,16-15+,21-12+,22-20+
InChIKeyJLIZAOGFAANWLQ-CICHKUIQSA-N
XLogP6.15
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.64
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-N-(6-aminohexyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The IUPAC name of (2E,4E,6E,8E)-N-(6-aminohexyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 139030801) is (2E,4E,6E,8E)-N-(6-aminohexyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.
What is the SMILES notation for (2E,4E,6E,8E)-N-(6-aminohexyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The canonical SMILES for (2E,4E,6E,8E)-N-(6-aminohexyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NCCCCCCN)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-N-(6-aminohexyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The InChIKey is JLIZAOGFAANWLQ-CICHKUIQSA-N. The full InChI is InChI=1S/C26H42N2O/c1-21(15-16-24-23(3)14-11-17-26(24,4)5)12-10-13-22(2)20-25(29)28-19-9-7-6-8-18-27/h10,12-13,15-16,20H,6-9,11,14,17-19,27H2,1-5H3,(H,28,29)/b13-10+,16-15+,21-12+,22-20+.
What are the key properties of (2E,4E,6E,8E)-N-(6-aminohexyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
(2E,4E,6E,8E)-N-(6-aminohexyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 398.64 g/mol, XLogP of 6.15, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-N-(6-aminohexyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 139030801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).