(E)-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-enenitrile

C12H15N4+ — CID 2431558

IUPAC(E)-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-enenitrile
SMILESN#C/C=C/N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C12H14N4/c13-5-3-7-15-8-10-16(11-9-15)12-4-1-2-6-14-12/h1-4,6-7H,8-11H2/p+1/b7-3+
InChIKeyNUSHGBRUQQZNKX-XVNBXDOJSA-O
MW215.28 g/mol
LogP0.66
Rot. Bonds2

About (E)-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-enenitrile

(E)-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-enenitrile (PubChem CID 2431558) has the molecular formula C12H15N4+ and a molecular weight of 215.28 g/mol. Its IUPAC name is (E)-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-enenitrile
PubChem CID2431558
Molecular FormulaC12H15N4+
Molecular Weight215.28 g/mol
Exact Mass215.13
IUPAC Name(E)-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-enenitrile
SMILESN#C/C=C/N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C12H14N4/c13-5-3-7-15-8-10-16(11-9-15)12-4-1-2-6-14-12/h1-4,6-7H,8-11H2/p+1/b7-3+
InChIKeyNUSHGBRUQQZNKX-XVNBXDOJSA-O
XLogP0.66
TPSA44.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-pyridin-1-ium-2-ylpiperidin-4-yl)azanium
CID 42553427
3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-2-enenitrile
CID 3451915
(E)-3-(4-methylpiperazin-1-yl)prop-2-enenitrile
CID 45099379
N-prop-2-enyl-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide
CID 7028381
2-[1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethylidene]indene-1,3-dione
CID 6956712
1-(3-phenylprop-2-ynyl)-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 6950624
N-(4-acetylphenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide
CID 6926237
(2R)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9446014
2-ethyl-3-methyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4747505
(4Z)-2-(4-methoxyphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methylidene]isoquinoline-1,3-dione
CID 2485513
(2S)-N-(4-chlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8012441
4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2254141

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-enenitrile (CID 2431558) is (E)-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-enenitrile is N#C/C=C/N1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of (E)-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-enenitrile?
The InChIKey is NUSHGBRUQQZNKX-XVNBXDOJSA-O. The full InChI is InChI=1S/C12H14N4/c13-5-3-7-15-8-10-16(11-9-15)12-4-1-2-6-14-12/h1-4,6-7H,8-11H2/p+1/b7-3+.
What are the key properties of (E)-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-enenitrile?
(E)-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-enenitrile has a molecular weight of 215.28 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-enenitrile is sourced from PubChem (CID 2431558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).