4-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-phenylpent-3-enenitrile

C20H29N2+ — CID 134105313

IUPAC4-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-phenylpent-3-enenitrile
SMILESCC(C)=CC(C#N)(CC[N+]1(C)CCCCC1)c1ccccc1
InChIInChI=1S/C20H29N2/c1-18(2)16-20(17-21,19-10-6-4-7-11-19)12-15-22(3)13-8-5-9-14-22/h4,6-7,10-11,16H,5,8-9,12-15H2,1-3H3/q+1
InChIKeyLADCNZNPCZQVPE-UHFFFAOYSA-N
MW297.47 g/mol
LogP4.43
Rot. Bonds5

About 4-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-phenylpent-3-enenitrile

4-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-phenylpent-3-enenitrile (PubChem CID 134105313) has the molecular formula C20H29N2+ and a molecular weight of 297.47 g/mol. Its IUPAC name is 4-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-phenylpent-3-enenitrile.

Molecular Properties

Compound Name4-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-phenylpent-3-enenitrile
PubChem CID134105313
Molecular FormulaC20H29N2+
Molecular Weight297.47 g/mol
Exact Mass297.23
IUPAC Name4-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-phenylpent-3-enenitrile
SMILESCC(C)=CC(C#N)(CC[N+]1(C)CCCCC1)c1ccccc1
InChIInChI=1S/C20H29N2/c1-18(2)16-20(17-21,19-10-6-4-7-11-19)12-15-22(3)13-8-5-9-14-22/h4,6-7,10-11,16H,5,8-9,12-15H2,1-3H3/q+1
InChIKeyLADCNZNPCZQVPE-UHFFFAOYSA-N
XLogP4.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-phenylpent-3-enenitrile?
The IUPAC name of 4-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-phenylpent-3-enenitrile (CID 134105313) is 4-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-phenylpent-3-enenitrile.
What is the SMILES notation for 4-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-phenylpent-3-enenitrile?
The canonical SMILES for 4-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-phenylpent-3-enenitrile is CC(C)=CC(C#N)(CC[N+]1(C)CCCCC1)c1ccccc1.
What is the InChIKey of 4-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-phenylpent-3-enenitrile?
The InChIKey is LADCNZNPCZQVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N2/c1-18(2)16-20(17-21,19-10-6-4-7-11-19)12-15-22(3)13-8-5-9-14-22/h4,6-7,10-11,16H,5,8-9,12-15H2,1-3H3/q+1.
What are the key properties of 4-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-phenylpent-3-enenitrile?
4-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-phenylpent-3-enenitrile has a molecular weight of 297.47 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-phenylpent-3-enenitrile is sourced from PubChem (CID 134105313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).