1-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane

C15H26N2 — CID 137401337

IUPAC1-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane
SMILESC=C(C)/C(C)=C\C=C(/C)N1CCCN(C)CC1
InChIInChI=1S/C15H26N2/c1-13(2)14(3)7-8-15(4)17-10-6-9-16(5)11-12-17/h7-8H,1,6,9-12H2,2-5H3/b14-7-,15-8+
InChIKeyBLYIOPROPDDDJH-UFSWOOAPSA-N
MW234.39 g/mol
LogP3.05
Rot. Bonds3

About 1-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane

1-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane (PubChem CID 137401337) has the molecular formula C15H26N2 and a molecular weight of 234.39 g/mol. Its IUPAC name is 1-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane
PubChem CID137401337
Molecular FormulaC15H26N2
Molecular Weight234.39 g/mol
Exact Mass234.21
IUPAC Name1-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane
SMILESC=C(C)/C(C)=C\C=C(/C)N1CCCN(C)CC1
InChIInChI=1S/C15H26N2/c1-13(2)14(3)7-8-15(4)17-10-6-9-16(5)11-12-17/h7-8H,1,6,9-12H2,2-5H3/b14-7-,15-8+
InChIKeyBLYIOPROPDDDJH-UFSWOOAPSA-N
XLogP3.05
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 53.05
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 1-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane (CID 137401337) is 1-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane is C=C(C)/C(C)=C\C=C(/C)N1CCCN(C)CC1.
What is the InChIKey of 1-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane?
The InChIKey is BLYIOPROPDDDJH-UFSWOOAPSA-N. The full InChI is InChI=1S/C15H26N2/c1-13(2)14(3)7-8-15(4)17-10-6-9-16(5)11-12-17/h7-8H,1,6,9-12H2,2-5H3/b14-7-,15-8+.
What are the key properties of 1-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane?
1-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane has a molecular weight of 234.39 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 137401337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).