3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-imine

C20H31N — CID 91041769

IUPAC3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-imine
SMILES[H]/N=C(/C=C(C)C=CC1=C(C)CCCC1(C)C)CC(C)=CC
InChIInChI=1S/C20H31N/c1-7-15(2)13-18(21)14-16(3)10-11-19-17(4)9-8-12-20(19,5)6/h7,10-11,14,21H,8-9,12-13H2,1-6H3/b11-10?,15-7?,16-14?,21-18+
InChIKeyJJXMUVDNLUQHBO-HUEURDLXSA-N
MW285.47 g/mol
LogP6.39
Rot. Bonds5

About 3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-imine

3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-imine (PubChem CID 91041769) has the molecular formula C20H31N and a molecular weight of 285.47 g/mol. Its IUPAC name is 3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-imine.

Molecular Properties

Compound Name3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-imine
PubChem CID91041769
Molecular FormulaC20H31N
Molecular Weight285.47 g/mol
Exact Mass285.25
IUPAC Name3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-imine
SMILES[H]/N=C(/C=C(C)C=CC1=C(C)CCCC1(C)C)CC(C)=CC
InChIInChI=1S/C20H31N/c1-7-15(2)13-18(21)14-16(3)10-11-19-17(4)9-8-12-20(19,5)6/h7,10-11,14,21H,8-9,12-13H2,1-6H3/b11-10?,15-7?,16-14?,21-18+
InChIKeyJJXMUVDNLUQHBO-HUEURDLXSA-N
XLogP6.39
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.47
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
CID 54391338
(6Z)-10-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)undeca-1,6-dien-5-imine
CID 153399956
(2Z)-1-[4,6-difluoro-6-methyl-2-(1-methyl-2-methylidenecyclopropyl)cyclohexa-2,4-dien-1-yl]penta-2,4-dien-1-imine
CID 163505329
(2E)-2-[(Z)-3-fluoro-2-methylprop-1-enyl]-3-methyl-1-(2-methyl-2-propylcyclopentyl)penta-2,4-dien-1-imine
CID 166662523
(E,Z)-4-(2,6,6-trimethylcyclohexen-1-yl)-N-[(Z)-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]amino]but-3-en-2-imine
CID 54606180
[(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
(6Z,8Z)-10-ethyl-2-fluoro-4,6-dimethyl-10,10a-dihydro-1H-benzo[8]annulen-5-imine
CID 142313968
(6Z,8Z)-4-fluoro-2,6-dimethyl-10-propylidene-1,10a-dihydrobenzo[8]annulen-5-imine
CID 144913873
(NE)-N-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]hydroxylamine
CID 11242777
(NE)-N-[(3E,5E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5-dien-2-ylidene]hydroxylamine
CID 11242839
3,5,5-Trimethyl-2-cyclohexen-1-imine
CID 12562470

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-imine?
The IUPAC name of 3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-imine (CID 91041769) is 3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-imine.
What is the SMILES notation for 3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-imine?
The canonical SMILES for 3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-imine is [H]/N=C(/C=C(C)C=CC1=C(C)CCCC1(C)C)CC(C)=CC.
What is the InChIKey of 3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-imine?
The InChIKey is JJXMUVDNLUQHBO-HUEURDLXSA-N. The full InChI is InChI=1S/C20H31N/c1-7-15(2)13-18(21)14-16(3)10-11-19-17(4)9-8-12-20(19,5)6/h7,10-11,14,21H,8-9,12-13H2,1-6H3/b11-10?,15-7?,16-14?,21-18+.
What are the key properties of 3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-imine?
3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-imine has a molecular weight of 285.47 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-imine is sourced from PubChem (CID 91041769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).