(2Z,4E,6Z,8E)-3,7-ditert-butyl-9-(cyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine

C23H37N — CID 121373974

IUPAC(2Z,4E,6Z,8E)-3,7-ditert-butyl-9-(cyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
SMILESCC(C)(C)C(=C\CN)/C=C/C=C(/C=C/C1=CCCCC1)C(C)(C)C
InChIInChI=1S/C23H37N/c1-22(2,3)20(16-15-19-11-8-7-9-12-19)13-10-14-21(17-18-24)23(4,5)6/h10-11,13-17H,7-9,12,18,24H2,1-6H3/b14-10+,16-15+,20-13-,21-17-
InChIKeyJFDYLHJISQUDRN-JBMZXOPVSA-N
MW327.56 g/mol
LogP6.50
Rot. Bonds5

About (2Z,4E,6Z,8E)-3,7-ditert-butyl-9-(cyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine

(2Z,4E,6Z,8E)-3,7-ditert-butyl-9-(cyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine (PubChem CID 121373974) has the molecular formula C23H37N and a molecular weight of 327.56 g/mol. Its IUPAC name is (2Z,4E,6Z,8E)-3,7-ditert-butyl-9-(cyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine.

Molecular Properties

Compound Name(2Z,4E,6Z,8E)-3,7-ditert-butyl-9-(cyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
PubChem CID121373974
Molecular FormulaC23H37N
Molecular Weight327.56 g/mol
Exact Mass327.29
IUPAC Name(2Z,4E,6Z,8E)-3,7-ditert-butyl-9-(cyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
SMILESCC(C)(C)C(=C\CN)/C=C/C=C(/C=C/C1=CCCCC1)C(C)(C)C
InChIInChI=1S/C23H37N/c1-22(2,3)20(16-15-19-11-8-7-9-12-19)13-10-14-21(17-18-24)23(4,5)6/h10-11,13-17H,7-9,12,18,24H2,1-6H3/b14-10+,16-15+,20-13-,21-17-
InChIKeyJFDYLHJISQUDRN-JBMZXOPVSA-N
XLogP6.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.56
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6Z,8E)-3,7-ditert-butyl-9-(cyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine?
The IUPAC name of (2Z,4E,6Z,8E)-3,7-ditert-butyl-9-(cyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine (CID 121373974) is (2Z,4E,6Z,8E)-3,7-ditert-butyl-9-(cyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine.
What is the SMILES notation for (2Z,4E,6Z,8E)-3,7-ditert-butyl-9-(cyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine?
The canonical SMILES for (2Z,4E,6Z,8E)-3,7-ditert-butyl-9-(cyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine is CC(C)(C)C(=C\CN)/C=C/C=C(/C=C/C1=CCCCC1)C(C)(C)C.
What is the InChIKey of (2Z,4E,6Z,8E)-3,7-ditert-butyl-9-(cyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine?
The InChIKey is JFDYLHJISQUDRN-JBMZXOPVSA-N. The full InChI is InChI=1S/C23H37N/c1-22(2,3)20(16-15-19-11-8-7-9-12-19)13-10-14-21(17-18-24)23(4,5)6/h10-11,13-17H,7-9,12,18,24H2,1-6H3/b14-10+,16-15+,20-13-,21-17-.
What are the key properties of (2Z,4E,6Z,8E)-3,7-ditert-butyl-9-(cyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine?
(2Z,4E,6Z,8E)-3,7-ditert-butyl-9-(cyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine has a molecular weight of 327.56 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6Z,8E)-3,7-ditert-butyl-9-(cyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine is sourced from PubChem (CID 121373974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).