5,5,7-trimethyl-6-[(1Z,3E)-4-methylhepta-1,3-dienyl]-1,2,3,4-tetrahydroazepine

C17H29N — CID 89298597

IUPAC5,5,7-trimethyl-6-[(1Z,3E)-4-methylhepta-1,3-dienyl]-1,2,3,4-tetrahydroazepine
SMILESCCC/C(C)=C/C=C\C1=C(C)NCCCC1(C)C
InChIInChI=1S/C17H29N/c1-6-9-14(2)10-7-11-16-15(3)18-13-8-12-17(16,4)5/h7,10-11,18H,6,8-9,12-13H2,1-5H3/b11-7-,14-10+
InChIKeyGEEIXGNDKMEDJU-KXCISIKOSA-N
MW247.43 g/mol
LogP4.97
Rot. Bonds4

About 5,5,7-trimethyl-6-[(1Z,3E)-4-methylhepta-1,3-dienyl]-1,2,3,4-tetrahydroazepine

5,5,7-trimethyl-6-[(1Z,3E)-4-methylhepta-1,3-dienyl]-1,2,3,4-tetrahydroazepine (PubChem CID 89298597) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 5,5,7-trimethyl-6-[(1Z,3E)-4-methylhepta-1,3-dienyl]-1,2,3,4-tetrahydroazepine.

Molecular Properties

Compound Name5,5,7-trimethyl-6-[(1Z,3E)-4-methylhepta-1,3-dienyl]-1,2,3,4-tetrahydroazepine
PubChem CID89298597
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name5,5,7-trimethyl-6-[(1Z,3E)-4-methylhepta-1,3-dienyl]-1,2,3,4-tetrahydroazepine
SMILESCCC/C(C)=C/C=C\C1=C(C)NCCCC1(C)C
InChIInChI=1S/C17H29N/c1-6-9-14(2)10-7-11-16-15(3)18-13-8-12-17(16,4)5/h7,10-11,18H,6,8-9,12-13H2,1-5H3/b11-7-,14-10+
InChIKeyGEEIXGNDKMEDJU-KXCISIKOSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 54.97
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 5,5,7-trimethyl-6-[(1Z,3E)-4-methylhepta-1,3-dienyl]-1,2,3,4-tetrahydroazepine?
The IUPAC name of 5,5,7-trimethyl-6-[(1Z,3E)-4-methylhepta-1,3-dienyl]-1,2,3,4-tetrahydroazepine (CID 89298597) is 5,5,7-trimethyl-6-[(1Z,3E)-4-methylhepta-1,3-dienyl]-1,2,3,4-tetrahydroazepine.
What is the SMILES notation for 5,5,7-trimethyl-6-[(1Z,3E)-4-methylhepta-1,3-dienyl]-1,2,3,4-tetrahydroazepine?
The canonical SMILES for 5,5,7-trimethyl-6-[(1Z,3E)-4-methylhepta-1,3-dienyl]-1,2,3,4-tetrahydroazepine is CCC/C(C)=C/C=C\C1=C(C)NCCCC1(C)C.
What is the InChIKey of 5,5,7-trimethyl-6-[(1Z,3E)-4-methylhepta-1,3-dienyl]-1,2,3,4-tetrahydroazepine?
The InChIKey is GEEIXGNDKMEDJU-KXCISIKOSA-N. The full InChI is InChI=1S/C17H29N/c1-6-9-14(2)10-7-11-16-15(3)18-13-8-12-17(16,4)5/h7,10-11,18H,6,8-9,12-13H2,1-5H3/b11-7-,14-10+.
What are the key properties of 5,5,7-trimethyl-6-[(1Z,3E)-4-methylhepta-1,3-dienyl]-1,2,3,4-tetrahydroazepine?
5,5,7-trimethyl-6-[(1Z,3E)-4-methylhepta-1,3-dienyl]-1,2,3,4-tetrahydroazepine has a molecular weight of 247.43 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,7-trimethyl-6-[(1Z,3E)-4-methylhepta-1,3-dienyl]-1,2,3,4-tetrahydroazepine is sourced from PubChem (CID 89298597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).