N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine

C21H31N — CID 54548247

IUPACN,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
SMILESC/N=C/C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C21H31N/c1-17(9-7-10-18(2)14-16-22-6)12-13-20-19(3)11-8-15-21(20,4)5/h7,9-10,12-14,16H,8,11,15H2,1-6H3/b10-7?,13-12?,17-9?,18-14?,22-16+
InChIKeyZIBZWVGZUUDYER-RQRSPYGJSA-N
MW297.49 g/mol
LogP6.22
Rot. Bonds5

About N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine

N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine (PubChem CID 54548247) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine.

Molecular Properties

Compound NameN,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
PubChem CID54548247
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC NameN,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
SMILESC/N=C/C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C21H31N/c1-17(9-7-10-18(2)14-16-22-6)12-13-20-19(3)11-8-15-21(20,4)5/h7,9-10,12-14,16H,8,11,15H2,1-6H3/b10-7?,13-12?,17-9?,18-14?,22-16+
InChIKeyZIBZWVGZUUDYER-RQRSPYGJSA-N
XLogP6.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 56.22
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'}

Analyze N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine with MolForge

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Launch Full Analysis

Related Compounds

Retinaloxime
CID 9614889
Retinylidene methylnitrone
CID 6438537
Retinyl-BA
CID 6443214
3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
CID 54391338
all-trans-Retinylidene methyl nitrone
CID 6441215
11-cis-Retinaloxime
CID 9578238
(Z)-3-[5-(1,1-difluoroethyl)-5-methylcyclohexen-1-yl]-N-methyldec-2-en-1-imine
CID 134305891
4-[2-(3-fluoro-6,6-dimethylcyclohexa-1,3-dien-1-yl)prop-2-enyl]-4-(2-methylprop-2-enyl)-3,5-dihydro-2H-pyridine
CID 155485480
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]azanium
CID 91799586
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]azanium
CID 169452168
(NE)-N-[(2E,4Z,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]hydroxylamine
CID 12461096
(2E,4E,6E,8E)-N-butyl-3-tert-butyl-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
CID 14078328

Frequently Asked Questions

What is the IUPAC name of N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine?
The IUPAC name of N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine (CID 54548247) is N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine.
What is the SMILES notation for N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine?
The canonical SMILES for N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine is C/N=C/C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C.
What is the InChIKey of N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine?
The InChIKey is ZIBZWVGZUUDYER-RQRSPYGJSA-N. The full InChI is InChI=1S/C21H31N/c1-17(9-7-10-18(2)14-16-22-6)12-13-20-19(3)11-8-15-21(20,4)5/h7,9-10,12-14,16H,8,11,15H2,1-6H3/b10-7?,13-12?,17-9?,18-14?,22-16+.
What are the key properties of N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine?
N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine has a molecular weight of 297.49 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine is sourced from PubChem (CID 54548247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).