ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane

C15H28N2 — CID 143028437

IUPACethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane
SMILESC=C/C=C\C=C(/C)N1CCCN(C)CC1.CC
InChIInChI=1S/C13H22N2.C2H6/c1-4-5-6-8-13(2)15-10-7-9-14(3)11-12-15;1-2/h4-6,8H,1,7,9-12H2,2-3H3;1-2H3/b6-5-,13-8+;
InChIKeyJLWVUMBSJJVGCF-KBMSYEABSA-N
MW236.40 g/mol
LogP3.30
Rot. Bonds3

About ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane

ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane (PubChem CID 143028437) has the molecular formula C15H28N2 and a molecular weight of 236.40 g/mol. Its IUPAC name is ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Nameethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane
PubChem CID143028437
Molecular FormulaC15H28N2
Molecular Weight236.40 g/mol
Exact Mass236.23
IUPAC Nameethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane
SMILESC=C/C=C\C=C(/C)N1CCCN(C)CC1.CC
InChIInChI=1S/C13H22N2.C2H6/c1-4-5-6-8-13(2)15-10-7-9-14(3)11-12-15;1-2/h4-6,8H,1,7,9-12H2,2-3H3;1-2H3/b6-5-,13-8+;
InChIKeyJLWVUMBSJJVGCF-KBMSYEABSA-N
XLogP3.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Dibutadienyl homopiperazine
CID 129713255
1-Methyl-4-prop-1-en-2-yl-1,4-diazepane
CID 21366496
(Z)-3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile
CID 66607051
3-(4-Methyl-1,4-diazepan-1-yl)but-2-enenitrile
CID 77152514
5,13-Dimethyl-7,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,13-tetraene
CID 90117454
N'-hexa-1,3,5-trien-2-yl-N,N,N'-trimethylethane-1,2-diamine
CID 91160948
1,1-Dimethyl-4-prop-1-en-2-yl-1,4-diazepan-1-ium
CID 123557890
1-Hexa-2,4-dien-3-yl-1,4-diazepane
CID 123860987
1-Cyclohexa-1,3-dien-1-yl-4-methyl-1,4-diazepane
CID 129125449
(1Z)-N,N-dimethyl-3-(4-methyl-1,4-diazepan-1-yl)buta-1,3-dien-1-amine
CID 130436838
(2Z,4E)-6-(1,4-diazepan-1-yl)hexa-2,4-dien-2-amine
CID 134406702
1-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane
CID 137401337

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane?
The IUPAC name of ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane (CID 143028437) is ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane.
What is the SMILES notation for ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane?
The canonical SMILES for ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane is C=C/C=C\C=C(/C)N1CCCN(C)CC1.CC.
What is the InChIKey of ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane?
The InChIKey is JLWVUMBSJJVGCF-KBMSYEABSA-N. The full InChI is InChI=1S/C13H22N2.C2H6/c1-4-5-6-8-13(2)15-10-7-9-14(3)11-12-15;1-2/h4-6,8H,1,7,9-12H2,2-3H3;1-2H3/b6-5-,13-8+;.
What are the key properties of ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane?
ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane has a molecular weight of 236.40 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 143028437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).