cyanomethyl-(3-hydroxypropyl)-dimethylazanium

C7H15N2O+ — CID 22179219

IUPACcyanomethyl-(3-hydroxypropyl)-dimethylazanium
SMILESC[N+](C)(CC#N)CCCO
InChIInChI=1S/C7H15N2O/c1-9(2,6-4-8)5-3-7-10/h10H,3,5-7H2,1-2H3/q+1
InChIKeyFNXRPFJADIYUMA-UHFFFAOYSA-N
MW143.21 g/mol
LogP-0.03
Rot. Bonds4

About cyanomethyl-(3-hydroxypropyl)-dimethylazanium

cyanomethyl-(3-hydroxypropyl)-dimethylazanium (PubChem CID 22179219) has the molecular formula C7H15N2O+ and a molecular weight of 143.21 g/mol. Its IUPAC name is cyanomethyl-(3-hydroxypropyl)-dimethylazanium.

Molecular Properties

Compound Namecyanomethyl-(3-hydroxypropyl)-dimethylazanium
PubChem CID22179219
Molecular FormulaC7H15N2O+
Molecular Weight143.21 g/mol
Exact Mass143.12
IUPAC Namecyanomethyl-(3-hydroxypropyl)-dimethylazanium
SMILESC[N+](C)(CC#N)CCCO
InChIInChI=1S/C7H15N2O/c1-9(2,6-4-8)5-3-7-10/h10H,3,5-7H2,1-2H3/q+1
InChIKeyFNXRPFJADIYUMA-UHFFFAOYSA-N
XLogP-0.03
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.21
LogP ≤ 5-0.03
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?
The IUPAC name of cyanomethyl-(3-hydroxypropyl)-dimethylazanium (CID 22179219) is cyanomethyl-(3-hydroxypropyl)-dimethylazanium.
What is the SMILES notation for cyanomethyl-(3-hydroxypropyl)-dimethylazanium?
The canonical SMILES for cyanomethyl-(3-hydroxypropyl)-dimethylazanium is C[N+](C)(CC#N)CCCO.
What is the InChIKey of cyanomethyl-(3-hydroxypropyl)-dimethylazanium?
The InChIKey is FNXRPFJADIYUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N2O/c1-9(2,6-4-8)5-3-7-10/h10H,3,5-7H2,1-2H3/q+1.
What are the key properties of cyanomethyl-(3-hydroxypropyl)-dimethylazanium?
cyanomethyl-(3-hydroxypropyl)-dimethylazanium has a molecular weight of 143.21 g/mol, XLogP of -0.03, 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 is sourced from PubChem (CID 22179219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).