8-[(E,6E)-6-(azocan-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-4,4-dimethyl-3,5,6,7-tetrahydro-2H-azocine

C25H44N2 — CID 121306107

IUPAC8-[(E,6E)-6-(azocan-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-4,4-dimethyl-3,5,6,7-tetrahydro-2H-azocine
SMILESCC(C)(/C=C/C(C)(C)/C1=N/CCC(C)(C)CCC1)/C=C1\CCCCCCN1
InChIInChI=1S/C25H44N2/c1-23(2)14-11-13-22(27-19-17-23)25(5,6)16-15-24(3,4)20-21-12-9-7-8-10-18-26-21/h15-16,20,26H,7-14,17-19H2,1-6H3/b16-15+,21-20+,27-22+
InChIKeyQIZNXRZJDWZJBU-VTZMQDKDSA-N
MW372.64 g/mol
LogP7.07
Rot. Bonds4

About 8-[(E,6E)-6-(azocan-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-4,4-dimethyl-3,5,6,7-tetrahydro-2H-azocine

8-[(E,6E)-6-(azocan-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-4,4-dimethyl-3,5,6,7-tetrahydro-2H-azocine (PubChem CID 121306107) has the molecular formula C25H44N2 and a molecular weight of 372.64 g/mol. Its IUPAC name is 8-[(E,6E)-6-(azocan-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-4,4-dimethyl-3,5,6,7-tetrahydro-2H-azocine.

Molecular Properties

Compound Name8-[(E,6E)-6-(azocan-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-4,4-dimethyl-3,5,6,7-tetrahydro-2H-azocine
PubChem CID121306107
Molecular FormulaC25H44N2
Molecular Weight372.64 g/mol
Exact Mass372.35
IUPAC Name8-[(E,6E)-6-(azocan-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-4,4-dimethyl-3,5,6,7-tetrahydro-2H-azocine
SMILESCC(C)(/C=C/C(C)(C)/C1=N/CCC(C)(C)CCC1)/C=C1\CCCCCCN1
InChIInChI=1S/C25H44N2/c1-23(2)14-11-13-22(27-19-17-23)25(5,6)16-15-24(3,4)20-21-12-9-7-8-10-18-26-21/h15-16,20,26H,7-14,17-19H2,1-6H3/b16-15+,21-20+,27-22+
InChIKeyQIZNXRZJDWZJBU-VTZMQDKDSA-N
XLogP7.07
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.64
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(E,6E)-6-(azocan-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-4,4-dimethyl-3,5,6,7-tetrahydro-2H-azocine?
The IUPAC name of 8-[(E,6E)-6-(azocan-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-4,4-dimethyl-3,5,6,7-tetrahydro-2H-azocine (CID 121306107) is 8-[(E,6E)-6-(azocan-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-4,4-dimethyl-3,5,6,7-tetrahydro-2H-azocine.
What is the SMILES notation for 8-[(E,6E)-6-(azocan-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-4,4-dimethyl-3,5,6,7-tetrahydro-2H-azocine?
The canonical SMILES for 8-[(E,6E)-6-(azocan-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-4,4-dimethyl-3,5,6,7-tetrahydro-2H-azocine is CC(C)(/C=C/C(C)(C)/C1=N/CCC(C)(C)CCC1)/C=C1\CCCCCCN1.
What is the InChIKey of 8-[(E,6E)-6-(azocan-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-4,4-dimethyl-3,5,6,7-tetrahydro-2H-azocine?
The InChIKey is QIZNXRZJDWZJBU-VTZMQDKDSA-N. The full InChI is InChI=1S/C25H44N2/c1-23(2)14-11-13-22(27-19-17-23)25(5,6)16-15-24(3,4)20-21-12-9-7-8-10-18-26-21/h15-16,20,26H,7-14,17-19H2,1-6H3/b16-15+,21-20+,27-22+.
What are the key properties of 8-[(E,6E)-6-(azocan-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-4,4-dimethyl-3,5,6,7-tetrahydro-2H-azocine?
8-[(E,6E)-6-(azocan-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-4,4-dimethyl-3,5,6,7-tetrahydro-2H-azocine has a molecular weight of 372.64 g/mol, XLogP of 7.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E,6E)-6-(azocan-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-4,4-dimethyl-3,5,6,7-tetrahydro-2H-azocine is sourced from PubChem (CID 121306107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).