6-(cyclohexen-1-yl)-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-2,5-dihydro-1H-1,2,4,5-tetrazepine

C17H24N4 — CID 123256142

IUPAC6-(cyclohexen-1-yl)-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-2,5-dihydro-1H-1,2,4,5-tetrazepine
SMILESCC=C/C=C(\C=C/C)c1n[nH]c(C2=CCCCC2)c[nH][nH]1
InChIInChI=1S/C17H24N4/c1-3-5-10-15(9-4-2)17-20-18-13-16(19-21-17)14-11-7-6-8-12-14/h3-5,9-11,13,18-19H,6-8,12H2,1-2H3,(H,20,21)/b5-3?,9-4-,15-10+
InChIKeyXSFILIUKBZNOAD-PHLWFODBSA-N
MW284.41 g/mol
LogP4.68
Rot. Bonds4

About 6-(cyclohexen-1-yl)-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-2,5-dihydro-1H-1,2,4,5-tetrazepine

6-(cyclohexen-1-yl)-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-2,5-dihydro-1H-1,2,4,5-tetrazepine (PubChem CID 123256142) has the molecular formula C17H24N4 and a molecular weight of 284.41 g/mol. Its IUPAC name is 6-(cyclohexen-1-yl)-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-2,5-dihydro-1H-1,2,4,5-tetrazepine.

Molecular Properties

Compound Name6-(cyclohexen-1-yl)-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-2,5-dihydro-1H-1,2,4,5-tetrazepine
PubChem CID123256142
Molecular FormulaC17H24N4
Molecular Weight284.41 g/mol
Exact Mass284.20
IUPAC Name6-(cyclohexen-1-yl)-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-2,5-dihydro-1H-1,2,4,5-tetrazepine
SMILESCC=C/C=C(\C=C/C)c1n[nH]c(C2=CCCCC2)c[nH][nH]1
InChIInChI=1S/C17H24N4/c1-3-5-10-15(9-4-2)17-20-18-13-16(19-21-17)14-11-7-6-8-12-14/h3-5,9-11,13,18-19H,6-8,12H2,1-2H3,(H,20,21)/b5-3?,9-4-,15-10+
InChIKeyXSFILIUKBZNOAD-PHLWFODBSA-N
XLogP4.68
TPSA60.26 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 54.68
H-Bond Donors ≤ 53
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 6-(cyclohexen-1-yl)-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-2,5-dihydro-1H-1,2,4,5-tetrazepine?
The IUPAC name of 6-(cyclohexen-1-yl)-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-2,5-dihydro-1H-1,2,4,5-tetrazepine (CID 123256142) is 6-(cyclohexen-1-yl)-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-2,5-dihydro-1H-1,2,4,5-tetrazepine.
What is the SMILES notation for 6-(cyclohexen-1-yl)-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-2,5-dihydro-1H-1,2,4,5-tetrazepine?
The canonical SMILES for 6-(cyclohexen-1-yl)-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-2,5-dihydro-1H-1,2,4,5-tetrazepine is CC=C/C=C(\C=C/C)c1n[nH]c(C2=CCCCC2)c[nH][nH]1.
What is the InChIKey of 6-(cyclohexen-1-yl)-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-2,5-dihydro-1H-1,2,4,5-tetrazepine?
The InChIKey is XSFILIUKBZNOAD-PHLWFODBSA-N. The full InChI is InChI=1S/C17H24N4/c1-3-5-10-15(9-4-2)17-20-18-13-16(19-21-17)14-11-7-6-8-12-14/h3-5,9-11,13,18-19H,6-8,12H2,1-2H3,(H,20,21)/b5-3?,9-4-,15-10+.
What are the key properties of 6-(cyclohexen-1-yl)-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-2,5-dihydro-1H-1,2,4,5-tetrazepine?
6-(cyclohexen-1-yl)-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-2,5-dihydro-1H-1,2,4,5-tetrazepine has a molecular weight of 284.41 g/mol, XLogP of 4.68, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexen-1-yl)-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-2,5-dihydro-1H-1,2,4,5-tetrazepine is sourced from PubChem (CID 123256142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).