(3E,5E,7E)-N,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-imine

C19H29N — CID 130340232

IUPAC(3E,5E,7E)-N,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-imine
SMILESC/N=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C19H29N/c1-15(9-7-11-17(3)20-6)12-13-18-16(2)10-8-14-19(18,4)5/h7,9,11-13H,8,10,14H2,1-6H3/b11-7+,13-12+,15-9+,20-17+
InChIKeyUAZABPBBPQTXDR-UPLONBLDSA-N
MW271.45 g/mol
LogP5.66
Rot. Bonds4

About (3E,5E,7E)-N,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-imine

(3E,5E,7E)-N,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-imine (PubChem CID 130340232) has the molecular formula C19H29N and a molecular weight of 271.45 g/mol. Its IUPAC name is (3E,5E,7E)-N,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-imine.

Molecular Properties

Compound Name(3E,5E,7E)-N,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-imine
PubChem CID130340232
Molecular FormulaC19H29N
Molecular Weight271.45 g/mol
Exact Mass271.23
IUPAC Name(3E,5E,7E)-N,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-imine
SMILESC/N=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C19H29N/c1-15(9-7-11-17(3)20-6)12-13-18-16(2)10-8-14-19(18,4)5/h7,9,11-13H,8,10,14H2,1-6H3/b11-7+,13-12+,15-9+,20-17+
InChIKeyUAZABPBBPQTXDR-UPLONBLDSA-N
XLogP5.66
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.45
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E)-N,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-imine?
The IUPAC name of (3E,5E,7E)-N,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-imine (CID 130340232) is (3E,5E,7E)-N,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-imine.
What is the SMILES notation for (3E,5E,7E)-N,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-imine?
The canonical SMILES for (3E,5E,7E)-N,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-imine is C/N=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of (3E,5E,7E)-N,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-imine?
The InChIKey is UAZABPBBPQTXDR-UPLONBLDSA-N. The full InChI is InChI=1S/C19H29N/c1-15(9-7-11-17(3)20-6)12-13-18-16(2)10-8-14-19(18,4)5/h7,9,11-13H,8,10,14H2,1-6H3/b11-7+,13-12+,15-9+,20-17+.
What are the key properties of (3E,5E,7E)-N,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-imine?
(3E,5E,7E)-N,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-imine has a molecular weight of 271.45 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E)-N,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-imine is sourced from PubChem (CID 130340232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).