1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium

C9H21N2O+ — CID 88626983

IUPAC1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium
SMILESC=CCNC(C)[N+](C)(C)C(C)O
InChIInChI=1S/C9H21N2O/c1-6-7-10-8(2)11(4,5)9(3)12/h6,8-10,12H,1,7H2,2-5H3/q+1
InChIKeyJLWRVOOEFKYEOM-UHFFFAOYSA-N
MW173.28 g/mol
LogP0.52
Rot. Bonds5

About 1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium

1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium (PubChem CID 88626983) has the molecular formula C9H21N2O+ and a molecular weight of 173.28 g/mol. Its IUPAC name is 1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium.

Molecular Properties

Compound Name1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium
PubChem CID88626983
Molecular FormulaC9H21N2O+
Molecular Weight173.28 g/mol
Exact Mass173.16
IUPAC Name1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium
SMILESC=CCNC(C)[N+](C)(C)C(C)O
InChIInChI=1S/C9H21N2O/c1-6-7-10-8(2)11(4,5)9(3)12/h6,8-10,12H,1,7H2,2-5H3/q+1
InChIKeyJLWRVOOEFKYEOM-UHFFFAOYSA-N
XLogP0.52
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium?
The IUPAC name of 1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium (CID 88626983) is 1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium.
What is the SMILES notation for 1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium?
The canonical SMILES for 1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium is C=CCNC(C)[N+](C)(C)C(C)O.
What is the InChIKey of 1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium?
The InChIKey is JLWRVOOEFKYEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N2O/c1-6-7-10-8(2)11(4,5)9(3)12/h6,8-10,12H,1,7H2,2-5H3/q+1.
What are the key properties of 1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium?
1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium has a molecular weight of 173.28 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium is sourced from PubChem (CID 88626983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).