(E)-3-[6-[[(E)-1-cyano-3-methylpent-1-en-2-yl]amino]hexylamino]-4-methylhex-2-enenitrile

C20H34N4 — CID 50989493

IUPAC(E)-3-[6-[[(E)-1-cyano-3-methylpent-1-en-2-yl]amino]hexylamino]-4-methylhex-2-enenitrile
SMILESCCC(C)/C(=C\C#N)NCCCCCCN/C(=C/C#N)C(C)CC
InChIInChI=1S/C20H34N4/c1-5-17(3)19(11-13-21)23-15-9-7-8-10-16-24-20(12-14-22)18(4)6-2/h11-12,17-18,23-24H,5-10,15-16H2,1-4H3/b19-11+,20-12+
InChIKeyCPYWRAXKIZWYRW-AYKLPDECSA-N
MW330.52 g/mol
LogP4.63
Rot. Bonds13

About (E)-3-[6-[[(E)-1-cyano-3-methylpent-1-en-2-yl]amino]hexylamino]-4-methylhex-2-enenitrile

(E)-3-[6-[[(E)-1-cyano-3-methylpent-1-en-2-yl]amino]hexylamino]-4-methylhex-2-enenitrile (PubChem CID 50989493) has the molecular formula C20H34N4 and a molecular weight of 330.52 g/mol. Its IUPAC name is (E)-3-[6-[[(E)-1-cyano-3-methylpent-1-en-2-yl]amino]hexylamino]-4-methylhex-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[6-[[(E)-1-cyano-3-methylpent-1-en-2-yl]amino]hexylamino]-4-methylhex-2-enenitrile
PubChem CID50989493
Molecular FormulaC20H34N4
Molecular Weight330.52 g/mol
Exact Mass330.28
IUPAC Name(E)-3-[6-[[(E)-1-cyano-3-methylpent-1-en-2-yl]amino]hexylamino]-4-methylhex-2-enenitrile
SMILESCCC(C)/C(=C\C#N)NCCCCCCN/C(=C/C#N)C(C)CC
InChIInChI=1S/C20H34N4/c1-5-17(3)19(11-13-21)23-15-9-7-8-10-16-24-20(12-14-22)18(4)6-2/h11-12,17-18,23-24H,5-10,15-16H2,1-4H3/b19-11+,20-12+
InChIKeyCPYWRAXKIZWYRW-AYKLPDECSA-N
XLogP4.63
TPSA71.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[(E)-1-cyano-3-methylpent-1-en-2-yl]amino]hexylamino]-4-methylhex-2-enenitrile?
The IUPAC name of (E)-3-[6-[[(E)-1-cyano-3-methylpent-1-en-2-yl]amino]hexylamino]-4-methylhex-2-enenitrile (CID 50989493) is (E)-3-[6-[[(E)-1-cyano-3-methylpent-1-en-2-yl]amino]hexylamino]-4-methylhex-2-enenitrile.
What is the SMILES notation for (E)-3-[6-[[(E)-1-cyano-3-methylpent-1-en-2-yl]amino]hexylamino]-4-methylhex-2-enenitrile?
The canonical SMILES for (E)-3-[6-[[(E)-1-cyano-3-methylpent-1-en-2-yl]amino]hexylamino]-4-methylhex-2-enenitrile is CCC(C)/C(=C\C#N)NCCCCCCN/C(=C/C#N)C(C)CC.
What is the InChIKey of (E)-3-[6-[[(E)-1-cyano-3-methylpent-1-en-2-yl]amino]hexylamino]-4-methylhex-2-enenitrile?
The InChIKey is CPYWRAXKIZWYRW-AYKLPDECSA-N. The full InChI is InChI=1S/C20H34N4/c1-5-17(3)19(11-13-21)23-15-9-7-8-10-16-24-20(12-14-22)18(4)6-2/h11-12,17-18,23-24H,5-10,15-16H2,1-4H3/b19-11+,20-12+.
What are the key properties of (E)-3-[6-[[(E)-1-cyano-3-methylpent-1-en-2-yl]amino]hexylamino]-4-methylhex-2-enenitrile?
(E)-3-[6-[[(E)-1-cyano-3-methylpent-1-en-2-yl]amino]hexylamino]-4-methylhex-2-enenitrile has a molecular weight of 330.52 g/mol, XLogP of 4.63, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[(E)-1-cyano-3-methylpent-1-en-2-yl]amino]hexylamino]-4-methylhex-2-enenitrile is sourced from PubChem (CID 50989493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).