(2Z,4E)-5-(dihexylamino)-2-methylpenta-2,4-dienenitrile

C18H32N2 — CID 58559705

IUPAC(2Z,4E)-5-(dihexylamino)-2-methylpenta-2,4-dienenitrile
SMILESCCCCCCN(/C=C/C=C(/C)C#N)CCCCCC
InChIInChI=1S/C18H32N2/c1-4-6-8-10-14-20(15-11-9-7-5-2)16-12-13-18(3)17-19/h12-13,16H,4-11,14-15H2,1-3H3/b16-12+,18-13-
InChIKeyNLDRCZXNKYYSGH-GPWQLRHTSA-N
MW276.47 g/mol
LogP5.43
Rot. Bonds12

About (2Z,4E)-5-(dihexylamino)-2-methylpenta-2,4-dienenitrile

(2Z,4E)-5-(dihexylamino)-2-methylpenta-2,4-dienenitrile (PubChem CID 58559705) has the molecular formula C18H32N2 and a molecular weight of 276.47 g/mol. Its IUPAC name is (2Z,4E)-5-(dihexylamino)-2-methylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-5-(dihexylamino)-2-methylpenta-2,4-dienenitrile
PubChem CID58559705
Molecular FormulaC18H32N2
Molecular Weight276.47 g/mol
Exact Mass276.26
IUPAC Name(2Z,4E)-5-(dihexylamino)-2-methylpenta-2,4-dienenitrile
SMILESCCCCCCN(/C=C/C=C(/C)C#N)CCCCCC
InChIInChI=1S/C18H32N2/c1-4-6-8-10-14-20(15-11-9-7-5-2)16-12-13-18(3)17-19/h12-13,16H,4-11,14-15H2,1-3H3/b16-12+,18-13-
InChIKeyNLDRCZXNKYYSGH-GPWQLRHTSA-N
XLogP5.43
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.47
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate
CID 88900526
(E)-3-(dioctylamino)prop-2-enal
CID 134949607
N,N,N',N'-tetrabutylbuta-1,3-diene-1,4-diamine
CID 154124490
2-methylicos-2-enenitrile
CID 175504471
N-hex-1-enyl-N-hexylhexan-1-amine
CID 54411369
(2Z,4E)-5-[butyl(pentyl)amino]-2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxyethyl]penta-2,4-dienenitrile
CID 146177728
N-butyl-N-oct-1-enyloctan-1-amine
CID 139766519
N-decyl-N-dodecylformamide
CID 174803125
N-hexyl-N-octylformamide
CID 169189817
N,N-diheptylmethanimidamide
CID 91545093
2-[butyl-[(1E)-4,4-dicyanobuta-1,3-dienyl]amino]ethyl 2-phenylacetate
CID 89309153
octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900633

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(dihexylamino)-2-methylpenta-2,4-dienenitrile?
The IUPAC name of (2Z,4E)-5-(dihexylamino)-2-methylpenta-2,4-dienenitrile (CID 58559705) is (2Z,4E)-5-(dihexylamino)-2-methylpenta-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-5-(dihexylamino)-2-methylpenta-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-5-(dihexylamino)-2-methylpenta-2,4-dienenitrile is CCCCCCN(/C=C/C=C(/C)C#N)CCCCCC.
What is the InChIKey of (2Z,4E)-5-(dihexylamino)-2-methylpenta-2,4-dienenitrile?
The InChIKey is NLDRCZXNKYYSGH-GPWQLRHTSA-N. The full InChI is InChI=1S/C18H32N2/c1-4-6-8-10-14-20(15-11-9-7-5-2)16-12-13-18(3)17-19/h12-13,16H,4-11,14-15H2,1-3H3/b16-12+,18-13-.
What are the key properties of (2Z,4E)-5-(dihexylamino)-2-methylpenta-2,4-dienenitrile?
(2Z,4E)-5-(dihexylamino)-2-methylpenta-2,4-dienenitrile has a molecular weight of 276.47 g/mol, XLogP of 5.43, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(dihexylamino)-2-methylpenta-2,4-dienenitrile is sourced from PubChem (CID 58559705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).