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

C16H34N2 — CID 143054400

IUPACethane;1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane;methane
SMILESC.CC.CC/C=C\C=C(/C)N1CCCN(C)CC1
InChIInChI=1S/C13H24N2.C2H6.CH4/c1-4-5-6-8-13(2)15-10-7-9-14(3)11-12-15;1-2;/h5-6,8H,4,7,9-12H2,1-3H3;1-2H3;1H4/b6-5-,13-8+;;
InChIKeyNLBJAYKUGYCAKN-USTFYAQHSA-N
MW254.46 g/mol
LogP4.16
Rot. Bonds3

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

ethane;1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane;methane (PubChem CID 143054400) has the molecular formula C16H34N2 and a molecular weight of 254.46 g/mol. Its IUPAC name is ethane;1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane;methane.

Molecular Properties

Compound Nameethane;1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane;methane
PubChem CID143054400
Molecular FormulaC16H34N2
Molecular Weight254.46 g/mol
Exact Mass254.27
IUPAC Nameethane;1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane;methane
SMILESC.CC.CC/C=C\C=C(/C)N1CCCN(C)CC1
InChIInChI=1S/C13H24N2.C2H6.CH4/c1-4-5-6-8-13(2)15-10-7-9-14(3)11-12-15;1-2;/h5-6,8H,4,7,9-12H2,1-3H3;1-2H3;1H4/b6-5-,13-8+;;
InChIKeyNLBJAYKUGYCAKN-USTFYAQHSA-N
XLogP4.16
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.46
LogP ≤ 54.16
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

N-ethyl-N'-[(2E,4Z)-hepta-2,4-dien-2-yl]-N,N'-dimethylethane-1,2-diamine
CID 88944990
N,N-dimethyl-3-[(2Z,6E,8Z)-2-methyl-1-azacycloundeca-2,6,8-trien-1-yl]propan-1-amine
CID 89785419
N-[7-(4-methyl-1,4-diazepan-1-yl)-5-methylidenedeca-1,3,6,8-tetraen-4-yl]methanimine
CID 123166780
1-Methyl-4-(4-methylpent-2-en-3-yl)-1,4-diazepane
CID 123202734
1-Cyclohexa-1,3-dien-1-yl-4-methyl-1,4-diazepane
CID 129125449
4-N,4-N,14-N,14-N-tetramethyl-7,11-diazatricyclo[9.4.0.02,7]pentadeca-3,5,12,14-tetraene-4,14-diamine
CID 132155265
1-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane
CID 137401337
1-Cyclohexa-1,3-dien-1-yl-4-propan-2-yl-1,4-diazepane
CID 141126783
ethane;(4E,6E)-7-(4-methyl-1,4-diazepan-1-yl)nona-1,4,6,8-tetraen-4-amine
CID 143028399
ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane
CID 143028437
N'-cyclohepta-1,3,6-trien-1-yl-N-ethyl-N,N'-dimethylethane-1,2-diamine;ethane
CID 143999012
1-[(3Z)-hexa-1,3,5-trien-2-yl]-4-methyl-1,4-diazepane
CID 144112912

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane;methane?
The IUPAC name of ethane;1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane;methane (CID 143054400) is ethane;1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane;methane.
What is the SMILES notation for ethane;1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane;methane?
The canonical SMILES for ethane;1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane;methane is C.CC.CC/C=C\C=C(/C)N1CCCN(C)CC1.
What is the InChIKey of ethane;1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane;methane?
The InChIKey is NLBJAYKUGYCAKN-USTFYAQHSA-N. The full InChI is InChI=1S/C13H24N2.C2H6.CH4/c1-4-5-6-8-13(2)15-10-7-9-14(3)11-12-15;1-2;/h5-6,8H,4,7,9-12H2,1-3H3;1-2H3;1H4/b6-5-,13-8+;;.
What are the key properties of ethane;1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane;methane?
ethane;1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane;methane has a molecular weight of 254.46 g/mol, XLogP of 4.16, 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-dien-2-yl]-4-methyl-1,4-diazepane;methane is sourced from PubChem (CID 143054400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).