ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,4-diazepane

C17H38N2 — CID 143232699

IUPACethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,4-diazepane
SMILESC/C=C\C(=C/C)N1CCCNCC1.CC.CC.CC
InChIInChI=1S/C11H20N2.3C2H6/c1-3-6-11(4-2)13-9-5-7-12-8-10-13;3*1-2/h3-4,6,12H,5,7-10H2,1-2H3;3*1-2H3/b6-3-,11-4+;;;
InChIKeyDXCGXIAEWLLSGL-QFBAJAETSA-N
MW270.50 g/mol
LogP4.84
Rot. Bonds2

About ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,4-diazepane

ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,4-diazepane (PubChem CID 143232699) has the molecular formula C17H38N2 and a molecular weight of 270.50 g/mol. Its IUPAC name is ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,4-diazepane.

Molecular Properties

Compound Nameethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,4-diazepane
PubChem CID143232699
Molecular FormulaC17H38N2
Molecular Weight270.50 g/mol
Exact Mass270.30
IUPAC Nameethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,4-diazepane
SMILESC/C=C\C(=C/C)N1CCCNCC1.CC.CC.CC
InChIInChI=1S/C11H20N2.3C2H6/c1-3-6-11(4-2)13-9-5-7-12-8-10-13;3*1-2/h3-4,6,12H,5,7-10H2,1-2H3;3*1-2H3/b6-3-,11-4+;;;
InChIKeyDXCGXIAEWLLSGL-QFBAJAETSA-N
XLogP4.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
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 ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,4-diazepane?
The IUPAC name of ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,4-diazepane (CID 143232699) is ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,4-diazepane.
What is the SMILES notation for ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,4-diazepane?
The canonical SMILES for ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,4-diazepane is C/C=C\C(=C/C)N1CCCNCC1.CC.CC.CC.
What is the InChIKey of ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,4-diazepane?
The InChIKey is DXCGXIAEWLLSGL-QFBAJAETSA-N. The full InChI is InChI=1S/C11H20N2.3C2H6/c1-3-6-11(4-2)13-9-5-7-12-8-10-13;3*1-2/h3-4,6,12H,5,7-10H2,1-2H3;3*1-2H3/b6-3-,11-4+;;;.
What are the key properties of ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,4-diazepane?
ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,4-diazepane has a molecular weight of 270.50 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,4-diazepane is sourced from PubChem (CID 143232699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).