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

C14H31N3O5S — CID 87903615

IUPAC1-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;methyl sulfate
SMILESC=CCNCC[N+](C)(CCNCC=C)C(C)O.COS(=O)(=O)[O-]
InChIInChI=1S/C13H28N3O.CH4O4S/c1-5-7-14-9-11-16(4,13(3)17)12-10-15-8-6-2;1-5-6(2,3)4/h5-6,13-15,17H,1-2,7-12H2,3-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyLUBALEBWDDFJAV-UHFFFAOYSA-M
MW353.49 g/mol
LogP-0.58
Rot. Bonds12

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

1-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;methyl sulfate (PubChem CID 87903615) has the molecular formula C14H31N3O5S and a molecular weight of 353.49 g/mol. Its IUPAC name is 1-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;methyl sulfate.

Molecular Properties

Compound Name1-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;methyl sulfate
PubChem CID87903615
Molecular FormulaC14H31N3O5S
Molecular Weight353.49 g/mol
Exact Mass353.20
IUPAC Name1-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;methyl sulfate
SMILESC=CCNCC[N+](C)(CCNCC=C)C(C)O.COS(=O)(=O)[O-]
InChIInChI=1S/C13H28N3O.CH4O4S/c1-5-7-14-9-11-16(4,13(3)17)12-10-15-8-6-2;1-5-6(2,3)4/h5-6,13-15,17H,1-2,7-12H2,3-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyLUBALEBWDDFJAV-UHFFFAOYSA-M
XLogP-0.58
TPSA110.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;methyl sulfate?
The IUPAC name of 1-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;methyl sulfate (CID 87903615) is 1-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;methyl sulfate.
What is the SMILES notation for 1-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;methyl sulfate?
The canonical SMILES for 1-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;methyl sulfate is C=CCNCC[N+](C)(CCNCC=C)C(C)O.COS(=O)(=O)[O-].
What is the InChIKey of 1-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;methyl sulfate?
The InChIKey is LUBALEBWDDFJAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H28N3O.CH4O4S/c1-5-7-14-9-11-16(4,13(3)17)12-10-15-8-6-2;1-5-6(2,3)4/h5-6,13-15,17H,1-2,7-12H2,3-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;methyl sulfate?
1-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;methyl sulfate has a molecular weight of 353.49 g/mol, XLogP of -0.58, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;methyl sulfate is sourced from PubChem (CID 87903615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).