3-ethenyl-4-(4-ethenyl-2-methylhepta-1,3,5-trien-3-yl)-7-methyl-5H-diazepine

C18H22N2 — CID 123763687

IUPAC3-ethenyl-4-(4-ethenyl-2-methylhepta-1,3,5-trien-3-yl)-7-methyl-5H-diazepine
SMILESC=CC(C=CC)=C(C(=C)C)C1=C(C=C)N=NC(C)=CC1
InChIInChI=1S/C18H22N2/c1-7-10-15(8-2)18(13(4)5)16-12-11-14(6)19-20-17(16)9-3/h7-11H,2-4,12H2,1,5-6H3
InChIKeyKNPGNZWHJPFWJS-UHFFFAOYSA-N
MW266.39 g/mol
LogP5.82
Rot. Bonds5

About 3-ethenyl-4-(4-ethenyl-2-methylhepta-1,3,5-trien-3-yl)-7-methyl-5H-diazepine

3-ethenyl-4-(4-ethenyl-2-methylhepta-1,3,5-trien-3-yl)-7-methyl-5H-diazepine (PubChem CID 123763687) has the molecular formula C18H22N2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 3-ethenyl-4-(4-ethenyl-2-methylhepta-1,3,5-trien-3-yl)-7-methyl-5H-diazepine.

Molecular Properties

Compound Name3-ethenyl-4-(4-ethenyl-2-methylhepta-1,3,5-trien-3-yl)-7-methyl-5H-diazepine
PubChem CID123763687
Molecular FormulaC18H22N2
Molecular Weight266.39 g/mol
Exact Mass266.18
IUPAC Name3-ethenyl-4-(4-ethenyl-2-methylhepta-1,3,5-trien-3-yl)-7-methyl-5H-diazepine
SMILESC=CC(C=CC)=C(C(=C)C)C1=C(C=C)N=NC(C)=CC1
InChIInChI=1S/C18H22N2/c1-7-10-15(8-2)18(13(4)5)16-12-11-14(6)19-20-17(16)9-3/h7-11H,2-4,12H2,1,5-6H3
InChIKeyKNPGNZWHJPFWJS-UHFFFAOYSA-N
XLogP5.82
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.39
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-4-(4-ethenyl-2-methylhepta-1,3,5-trien-3-yl)-7-methyl-5H-diazepine?
The IUPAC name of 3-ethenyl-4-(4-ethenyl-2-methylhepta-1,3,5-trien-3-yl)-7-methyl-5H-diazepine (CID 123763687) is 3-ethenyl-4-(4-ethenyl-2-methylhepta-1,3,5-trien-3-yl)-7-methyl-5H-diazepine.
What is the SMILES notation for 3-ethenyl-4-(4-ethenyl-2-methylhepta-1,3,5-trien-3-yl)-7-methyl-5H-diazepine?
The canonical SMILES for 3-ethenyl-4-(4-ethenyl-2-methylhepta-1,3,5-trien-3-yl)-7-methyl-5H-diazepine is C=CC(C=CC)=C(C(=C)C)C1=C(C=C)N=NC(C)=CC1.
What is the InChIKey of 3-ethenyl-4-(4-ethenyl-2-methylhepta-1,3,5-trien-3-yl)-7-methyl-5H-diazepine?
The InChIKey is KNPGNZWHJPFWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2/c1-7-10-15(8-2)18(13(4)5)16-12-11-14(6)19-20-17(16)9-3/h7-11H,2-4,12H2,1,5-6H3.
What are the key properties of 3-ethenyl-4-(4-ethenyl-2-methylhepta-1,3,5-trien-3-yl)-7-methyl-5H-diazepine?
3-ethenyl-4-(4-ethenyl-2-methylhepta-1,3,5-trien-3-yl)-7-methyl-5H-diazepine has a molecular weight of 266.39 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-4-(4-ethenyl-2-methylhepta-1,3,5-trien-3-yl)-7-methyl-5H-diazepine is sourced from PubChem (CID 123763687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).