(3-chloro-2-hydroxypropyl)-ethyl-bis(prop-2-enyl)azanium

C11H21ClNO+ — CID 19877731

IUPAC(3-chloro-2-hydroxypropyl)-ethyl-bis(prop-2-enyl)azanium
SMILESC=CC[N+](CC)(CC=C)CC(O)CCl
InChIInChI=1S/C11H21ClNO/c1-4-7-13(6-3,8-5-2)10-11(14)9-12/h4-5,11,14H,1-2,6-10H2,3H3/q+1
InChIKeyHHDVDEVKUBXSDS-UHFFFAOYSA-N
MW218.75 g/mol
LogP1.79
Rot. Bonds8

About (3-chloro-2-hydroxypropyl)-ethyl-bis(prop-2-enyl)azanium

(3-chloro-2-hydroxypropyl)-ethyl-bis(prop-2-enyl)azanium (PubChem CID 19877731) has the molecular formula C11H21ClNO+ and a molecular weight of 218.75 g/mol. Its IUPAC name is (3-chloro-2-hydroxypropyl)-ethyl-bis(prop-2-enyl)azanium.

Molecular Properties

Compound Name(3-chloro-2-hydroxypropyl)-ethyl-bis(prop-2-enyl)azanium
PubChem CID19877731
Molecular FormulaC11H21ClNO+
Molecular Weight218.75 g/mol
Exact Mass218.13
IUPAC Name(3-chloro-2-hydroxypropyl)-ethyl-bis(prop-2-enyl)azanium
SMILESC=CC[N+](CC)(CC=C)CC(O)CCl
InChIInChI=1S/C11H21ClNO/c1-4-7-13(6-3,8-5-2)10-11(14)9-12/h4-5,11,14H,1-2,6-10H2,3H3/q+1
InChIKeyHHDVDEVKUBXSDS-UHFFFAOYSA-N
XLogP1.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.75
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-hydroxypropyl)-ethyl-bis(prop-2-enyl)azanium?
The IUPAC name of (3-chloro-2-hydroxypropyl)-ethyl-bis(prop-2-enyl)azanium (CID 19877731) is (3-chloro-2-hydroxypropyl)-ethyl-bis(prop-2-enyl)azanium.
What is the SMILES notation for (3-chloro-2-hydroxypropyl)-ethyl-bis(prop-2-enyl)azanium?
The canonical SMILES for (3-chloro-2-hydroxypropyl)-ethyl-bis(prop-2-enyl)azanium is C=CC[N+](CC)(CC=C)CC(O)CCl.
What is the InChIKey of (3-chloro-2-hydroxypropyl)-ethyl-bis(prop-2-enyl)azanium?
The InChIKey is HHDVDEVKUBXSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClNO/c1-4-7-13(6-3,8-5-2)10-11(14)9-12/h4-5,11,14H,1-2,6-10H2,3H3/q+1.
What are the key properties of (3-chloro-2-hydroxypropyl)-ethyl-bis(prop-2-enyl)azanium?
(3-chloro-2-hydroxypropyl)-ethyl-bis(prop-2-enyl)azanium has a molecular weight of 218.75 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-hydroxypropyl)-ethyl-bis(prop-2-enyl)azanium is sourced from PubChem (CID 19877731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).