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

C13H28N3O+ — CID 87065197

IUPAC2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium
SMILESC=CCNC(C)[N+](C)(CCO)C(C)NCC=C
InChIInChI=1S/C13H28N3O/c1-6-8-14-12(3)16(5,10-11-17)13(4)15-9-7-2/h6-7,12-15,17H,1-2,8-11H2,3-5H3/q+1
InChIKeyYWRUFQZMONWJSY-UHFFFAOYSA-N
MW242.39 g/mol
LogP0.67
Rot. Bonds10

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

2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium (PubChem CID 87065197) has the molecular formula C13H28N3O+ and a molecular weight of 242.39 g/mol. Its IUPAC name is 2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium.

Molecular Properties

Compound Name2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium
PubChem CID87065197
Molecular FormulaC13H28N3O+
Molecular Weight242.39 g/mol
Exact Mass242.22
IUPAC Name2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium
SMILESC=CCNC(C)[N+](C)(CCO)C(C)NCC=C
InChIInChI=1S/C13H28N3O/c1-6-8-14-12(3)16(5,10-11-17)13(4)15-9-7-2/h6-7,12-15,17H,1-2,8-11H2,3-5H3/q+1
InChIKeyYWRUFQZMONWJSY-UHFFFAOYSA-N
XLogP0.67
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium?
The IUPAC name of 2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium (CID 87065197) is 2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium.
What is the SMILES notation for 2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium?
The canonical SMILES for 2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium is C=CCNC(C)[N+](C)(CCO)C(C)NCC=C.
What is the InChIKey of 2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium?
The InChIKey is YWRUFQZMONWJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N3O/c1-6-8-14-12(3)16(5,10-11-17)13(4)15-9-7-2/h6-7,12-15,17H,1-2,8-11H2,3-5H3/q+1.
What are the key properties of 2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium?
2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium has a molecular weight of 242.39 g/mol, XLogP of 0.67, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium is sourced from PubChem (CID 87065197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).