2-hydroxyethyl-dimethyl-[2-(prop-2-enylamino)ethyl]azanium chloride

C9H21ClN2O — CID 88626986

IUPAC2-hydroxyethyl-dimethyl-[2-(prop-2-enylamino)ethyl]azanium chloride
SMILESC=CCNCC[N+](C)(C)CCO.[Cl-]
InChIInChI=1S/C9H21N2O.ClH/c1-4-5-10-6-7-11(2,3)8-9-12;/h4,10,12H,1,5-9H2,2-3H3;1H/q+1;/p-1
InChIKeyXMNFGPKNFRPIPM-UHFFFAOYSA-M
MW208.73 g/mol
LogP-3.17
Rot. Bonds7

About 2-hydroxyethyl-dimethyl-[2-(prop-2-enylamino)ethyl]azanium chloride

2-hydroxyethyl-dimethyl-[2-(prop-2-enylamino)ethyl]azanium chloride (PubChem CID 88626986) has the molecular formula C9H21ClN2O and a molecular weight of 208.73 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-[2-(prop-2-enylamino)ethyl]azanium chloride.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-[2-(prop-2-enylamino)ethyl]azanium chloride
PubChem CID88626986
Molecular FormulaC9H21ClN2O
Molecular Weight208.73 g/mol
Exact Mass208.13
IUPAC Name2-hydroxyethyl-dimethyl-[2-(prop-2-enylamino)ethyl]azanium chloride
SMILESC=CCNCC[N+](C)(C)CCO.[Cl-]
InChIInChI=1S/C9H21N2O.ClH/c1-4-5-10-6-7-11(2,3)8-9-12;/h4,10,12H,1,5-9H2,2-3H3;1H/q+1;/p-1
InChIKeyXMNFGPKNFRPIPM-UHFFFAOYSA-M
XLogP-3.17
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.73
LogP ≤ 5-3.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-hydroxyethyl-dimethyl-[2-(prop-2-enylamino)ethyl]azanium chloride?
The IUPAC name of 2-hydroxyethyl-dimethyl-[2-(prop-2-enylamino)ethyl]azanium chloride (CID 88626986) is 2-hydroxyethyl-dimethyl-[2-(prop-2-enylamino)ethyl]azanium chloride.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-[2-(prop-2-enylamino)ethyl]azanium chloride?
The canonical SMILES for 2-hydroxyethyl-dimethyl-[2-(prop-2-enylamino)ethyl]azanium chloride is C=CCNCC[N+](C)(C)CCO.[Cl-].
What is the InChIKey of 2-hydroxyethyl-dimethyl-[2-(prop-2-enylamino)ethyl]azanium chloride?
The InChIKey is XMNFGPKNFRPIPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H21N2O.ClH/c1-4-5-10-6-7-11(2,3)8-9-12;/h4,10,12H,1,5-9H2,2-3H3;1H/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-dimethyl-[2-(prop-2-enylamino)ethyl]azanium chloride?
2-hydroxyethyl-dimethyl-[2-(prop-2-enylamino)ethyl]azanium chloride has a molecular weight of 208.73 g/mol, XLogP of -3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-[2-(prop-2-enylamino)ethyl]azanium chloride is sourced from PubChem (CID 88626986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).