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

C20H29N — CID 54391338

IUPAC3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
SMILES[H]/N=C/C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C20H29N/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15,21H,7,10,14H2,1-5H3/b9-6?,12-11?,16-8?,17-13?,21-15+
InChIKeyVGVRTZOYKRWJLY-XSYNOWCXSA-N
MW283.46 g/mol
LogP6.17
Rot. Bonds5

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

3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine (PubChem CID 54391338) has the molecular formula C20H29N and a molecular weight of 283.46 g/mol. Its IUPAC name is 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine.

Molecular Properties

Compound Name3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
PubChem CID54391338
Molecular FormulaC20H29N
Molecular Weight283.46 g/mol
Exact Mass283.23
IUPAC Name3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
SMILES[H]/N=C/C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C20H29N/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15,21H,7,10,14H2,1-5H3/b9-6?,12-11?,16-8?,17-13?,21-15+
InChIKeyVGVRTZOYKRWJLY-XSYNOWCXSA-N
XLogP6.17
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.46
LogP ≤ 56.17
H-Bond Donors ≤ 51
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 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine?
The IUPAC name of 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine (CID 54391338) is 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine.
What is the SMILES notation for 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine?
The canonical SMILES for 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine is [H]/N=C/C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C.
What is the InChIKey of 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine?
The InChIKey is VGVRTZOYKRWJLY-XSYNOWCXSA-N. The full InChI is InChI=1S/C20H29N/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15,21H,7,10,14H2,1-5H3/b9-6?,12-11?,16-8?,17-13?,21-15+.
What are the key properties of 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine?
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine has a molecular weight of 283.46 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine is sourced from PubChem (CID 54391338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).