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

C21H31NO — CID 6438537

IUPAC(2E,4E,6E,8E)-N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine oxide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=[N+](/C)[O-])C(C)(C)CCC1
InChIInChI=1S/C21H31NO/c1-17(9-7-10-18(2)14-16-22(6)23)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-
InChIKeyUMERTAMONDFPRZ-OPUCUBBUSA-N
MW313.49 g/mol
LogP5.73
Rot. Bonds5

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

(2E,4E,6E,8E)-N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine oxide (PubChem CID 6438537) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is (2E,4E,6E,8E)-N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine oxide.

Molecular Properties

Compound Name(2E,4E,6E,8E)-N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine oxide
PubChem CID6438537
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name(2E,4E,6E,8E)-N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine oxide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=[N+](/C)[O-])C(C)(C)CCC1
InChIInChI=1S/C21H31NO/c1-17(9-7-10-18(2)14-16-22(6)23)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-
InChIKeyUMERTAMONDFPRZ-OPUCUBBUSA-N
XLogP5.73
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine oxide?
The IUPAC name of (2E,4E,6E,8E)-N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine oxide (CID 6438537) is (2E,4E,6E,8E)-N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine oxide.
What is the SMILES notation for (2E,4E,6E,8E)-N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine oxide?
The canonical SMILES for (2E,4E,6E,8E)-N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine oxide is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=[N+](/C)[O-])C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine oxide?
The InChIKey is UMERTAMONDFPRZ-OPUCUBBUSA-N. The full InChI is InChI=1S/C21H31NO/c1-17(9-7-10-18(2)14-16-22(6)23)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 (2E,4E,6E,8E)-N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine oxide?
(2E,4E,6E,8E)-N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine oxide has a molecular weight of 313.49 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine oxide is sourced from PubChem (CID 6438537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).