N,3,7-trimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trien-1-imine

C21H31N — CID 72580176

IUPACN,3,7-trimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trien-1-imine
SMILESC/N=C/CC(C)=CC=CC(C)=CC=C1C(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/h7,9-13,16H,8,14-15H2,1-6H3/b9-7?,17-12?,18-10?,20-13?,22-16+
InChIKeyCDCCQRJBFQWZAS-NANPLVGXSA-N
MW297.49 g/mol
LogP6.22
Rot. Bonds5

About N,3,7-trimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trien-1-imine

N,3,7-trimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trien-1-imine (PubChem CID 72580176) 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-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trien-1-imine.

Molecular Properties

Compound NameN,3,7-trimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trien-1-imine
PubChem CID72580176
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC NameN,3,7-trimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trien-1-imine
SMILESC/N=C/CC(C)=CC=CC(C)=CC=C1C(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/h7,9-13,16H,8,14-15H2,1-6H3/b9-7?,17-12?,18-10?,20-13?,22-16+
InChIKeyCDCCQRJBFQWZAS-NANPLVGXSA-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'}

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Frequently Asked Questions

What is the IUPAC name of N,3,7-trimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trien-1-imine?
The IUPAC name of N,3,7-trimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trien-1-imine (CID 72580176) is N,3,7-trimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trien-1-imine.
What is the SMILES notation for N,3,7-trimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trien-1-imine?
The canonical SMILES for N,3,7-trimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trien-1-imine is C/N=C/CC(C)=CC=CC(C)=CC=C1C(C)=CCCC1(C)C.
What is the InChIKey of N,3,7-trimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trien-1-imine?
The InChIKey is CDCCQRJBFQWZAS-NANPLVGXSA-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/h7,9-13,16H,8,14-15H2,1-6H3/b9-7?,17-12?,18-10?,20-13?,22-16+.
What are the key properties of N,3,7-trimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trien-1-imine?
N,3,7-trimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trien-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-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trien-1-imine is sourced from PubChem (CID 72580176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).