2-(1-methylpiperazin-1-ium-1-yl)acetonitrile;phenylmethanesulfonate

C14H21N3O3S — CID 141007289

IUPAC2-(1-methylpiperazin-1-ium-1-yl)acetonitrile;phenylmethanesulfonate
SMILESC[N+]1(CC#N)CCNCC1.O=S(=O)([O-])Cc1ccccc1
InChIInChI=1S/C7H14N3.C7H8O3S/c1-10(5-2-8)6-3-9-4-7-10;8-11(9,10)6-7-4-2-1-3-5-7/h9H,3-7H2,1H3;1-5H,6H2,(H,8,9,10)/q+1;/p-1
InChIKeyGRCXWVQPJKQUDH-UHFFFAOYSA-M
MW311.41 g/mol
LogP0.29
Rot. Bonds3

About 2-(1-methylpiperazin-1-ium-1-yl)acetonitrile;phenylmethanesulfonate

2-(1-methylpiperazin-1-ium-1-yl)acetonitrile;phenylmethanesulfonate (PubChem CID 141007289) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-(1-methylpiperazin-1-ium-1-yl)acetonitrile;phenylmethanesulfonate.

Molecular Properties

Compound Name2-(1-methylpiperazin-1-ium-1-yl)acetonitrile;phenylmethanesulfonate
PubChem CID141007289
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name2-(1-methylpiperazin-1-ium-1-yl)acetonitrile;phenylmethanesulfonate
SMILESC[N+]1(CC#N)CCNCC1.O=S(=O)([O-])Cc1ccccc1
InChIInChI=1S/C7H14N3.C7H8O3S/c1-10(5-2-8)6-3-9-4-7-10;8-11(9,10)6-7-4-2-1-3-5-7/h9H,3-7H2,1H3;1-5H,6H2,(H,8,9,10)/q+1;/p-1
InChIKeyGRCXWVQPJKQUDH-UHFFFAOYSA-M
XLogP0.29
TPSA93.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperazin-1-ium-1-yl)acetonitrile;phenylmethanesulfonate?
The IUPAC name of 2-(1-methylpiperazin-1-ium-1-yl)acetonitrile;phenylmethanesulfonate (CID 141007289) is 2-(1-methylpiperazin-1-ium-1-yl)acetonitrile;phenylmethanesulfonate.
What is the SMILES notation for 2-(1-methylpiperazin-1-ium-1-yl)acetonitrile;phenylmethanesulfonate?
The canonical SMILES for 2-(1-methylpiperazin-1-ium-1-yl)acetonitrile;phenylmethanesulfonate is C[N+]1(CC#N)CCNCC1.O=S(=O)([O-])Cc1ccccc1.
What is the InChIKey of 2-(1-methylpiperazin-1-ium-1-yl)acetonitrile;phenylmethanesulfonate?
The InChIKey is GRCXWVQPJKQUDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14N3.C7H8O3S/c1-10(5-2-8)6-3-9-4-7-10;8-11(9,10)6-7-4-2-1-3-5-7/h9H,3-7H2,1H3;1-5H,6H2,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-(1-methylpiperazin-1-ium-1-yl)acetonitrile;phenylmethanesulfonate?
2-(1-methylpiperazin-1-ium-1-yl)acetonitrile;phenylmethanesulfonate has a molecular weight of 311.41 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperazin-1-ium-1-yl)acetonitrile;phenylmethanesulfonate is sourced from PubChem (CID 141007289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).