3-chloroprop-2-enyl-(2-hydroxypropyl)-dimethylazanium

C8H17ClNO+ — CID 173009883

IUPAC3-chloroprop-2-enyl-(2-hydroxypropyl)-dimethylazanium
SMILESCC(O)C[N+](C)(C)CC=CCl
InChIInChI=1S/C8H17ClNO/c1-8(11)7-10(2,3)6-4-5-9/h4-5,8,11H,6-7H2,1-3H3/q+1
InChIKeyDPNQCUACCUNURO-UHFFFAOYSA-N
MW178.68 g/mol
LogP1.20
Rot. Bonds4

About 3-chloroprop-2-enyl-(2-hydroxypropyl)-dimethylazanium

3-chloroprop-2-enyl-(2-hydroxypropyl)-dimethylazanium (PubChem CID 173009883) has the molecular formula C8H17ClNO+ and a molecular weight of 178.68 g/mol. Its IUPAC name is 3-chloroprop-2-enyl-(2-hydroxypropyl)-dimethylazanium.

Molecular Properties

Compound Name3-chloroprop-2-enyl-(2-hydroxypropyl)-dimethylazanium
PubChem CID173009883
Molecular FormulaC8H17ClNO+
Molecular Weight178.68 g/mol
Exact Mass178.10
IUPAC Name3-chloroprop-2-enyl-(2-hydroxypropyl)-dimethylazanium
SMILESCC(O)C[N+](C)(C)CC=CCl
InChIInChI=1S/C8H17ClNO/c1-8(11)7-10(2,3)6-4-5-9/h4-5,8,11H,6-7H2,1-3H3/q+1
InChIKeyDPNQCUACCUNURO-UHFFFAOYSA-N
XLogP1.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.68
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloroprop-2-enyl-(2-hydroxypropyl)-dimethylazanium?
The IUPAC name of 3-chloroprop-2-enyl-(2-hydroxypropyl)-dimethylazanium (CID 173009883) is 3-chloroprop-2-enyl-(2-hydroxypropyl)-dimethylazanium.
What is the SMILES notation for 3-chloroprop-2-enyl-(2-hydroxypropyl)-dimethylazanium?
The canonical SMILES for 3-chloroprop-2-enyl-(2-hydroxypropyl)-dimethylazanium is CC(O)C[N+](C)(C)CC=CCl.
What is the InChIKey of 3-chloroprop-2-enyl-(2-hydroxypropyl)-dimethylazanium?
The InChIKey is DPNQCUACCUNURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClNO/c1-8(11)7-10(2,3)6-4-5-9/h4-5,8,11H,6-7H2,1-3H3/q+1.
What are the key properties of 3-chloroprop-2-enyl-(2-hydroxypropyl)-dimethylazanium?
3-chloroprop-2-enyl-(2-hydroxypropyl)-dimethylazanium has a molecular weight of 178.68 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloroprop-2-enyl-(2-hydroxypropyl)-dimethylazanium is sourced from PubChem (CID 173009883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).