cyanomethyl-(3-hydroxypropyl)-dimethylazanium chloride

C7H15ClN2O — CID 22179218

IUPACcyanomethyl-(3-hydroxypropyl)-dimethylazanium chloride
SMILESC[N+](C)(CC#N)CCCO.[Cl-]
InChIInChI=1S/C7H15N2O.ClH/c1-9(2,6-4-8)5-3-7-10;/h10H,3,5-7H2,1-2H3;1H/q+1;/p-1
InChIKeyRJMWJLKUIUJDEL-UHFFFAOYSA-M
MW178.66 g/mol
LogP-3.03
Rot. Bonds4

About cyanomethyl-(3-hydroxypropyl)-dimethylazanium chloride

cyanomethyl-(3-hydroxypropyl)-dimethylazanium chloride (PubChem CID 22179218) has the molecular formula C7H15ClN2O and a molecular weight of 178.66 g/mol. Its IUPAC name is cyanomethyl-(3-hydroxypropyl)-dimethylazanium chloride.

Molecular Properties

Compound Namecyanomethyl-(3-hydroxypropyl)-dimethylazanium chloride
PubChem CID22179218
Molecular FormulaC7H15ClN2O
Molecular Weight178.66 g/mol
Exact Mass178.09
IUPAC Namecyanomethyl-(3-hydroxypropyl)-dimethylazanium chloride
SMILESC[N+](C)(CC#N)CCCO.[Cl-]
InChIInChI=1S/C7H15N2O.ClH/c1-9(2,6-4-8)5-3-7-10;/h10H,3,5-7H2,1-2H3;1H/q+1;/p-1
InChIKeyRJMWJLKUIUJDEL-UHFFFAOYSA-M
XLogP-3.03
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.66
LogP ≤ 5-3.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl-(3-hydroxypropyl)-dimethylazanium chloride?
The IUPAC name of cyanomethyl-(3-hydroxypropyl)-dimethylazanium chloride (CID 22179218) is cyanomethyl-(3-hydroxypropyl)-dimethylazanium chloride.
What is the SMILES notation for cyanomethyl-(3-hydroxypropyl)-dimethylazanium chloride?
The canonical SMILES for cyanomethyl-(3-hydroxypropyl)-dimethylazanium chloride is C[N+](C)(CC#N)CCCO.[Cl-].
What is the InChIKey of cyanomethyl-(3-hydroxypropyl)-dimethylazanium chloride?
The InChIKey is RJMWJLKUIUJDEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15N2O.ClH/c1-9(2,6-4-8)5-3-7-10;/h10H,3,5-7H2,1-2H3;1H/q+1;/p-1.
What are the key properties of cyanomethyl-(3-hydroxypropyl)-dimethylazanium chloride?
cyanomethyl-(3-hydroxypropyl)-dimethylazanium chloride has a molecular weight of 178.66 g/mol, XLogP of -3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl-(3-hydroxypropyl)-dimethylazanium chloride is sourced from PubChem (CID 22179218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).