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

C13H29N3O5S — CID 173137199

IUPAChydrogen sulfate;2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium
SMILESC=CCNC(C)[N+](C)(CCO)C(C)NCC=C.O=S(=O)([O-])O
InChIInChI=1S/C13H28N3O.H2O4S/c1-6-8-14-12(3)16(5,10-11-17)13(4)15-9-7-2;1-5(2,3)4/h6-7,12-15,17H,1-2,8-11H2,3-5H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyMRGVIKASMFKPJM-UHFFFAOYSA-M
MW339.46 g/mol
LogP-0.33
Rot. Bonds10

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

hydrogen sulfate;2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium (PubChem CID 173137199) has the molecular formula C13H29N3O5S and a molecular weight of 339.46 g/mol. Its IUPAC name is hydrogen sulfate;2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium.

Molecular Properties

Compound Namehydrogen sulfate;2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium
PubChem CID173137199
Molecular FormulaC13H29N3O5S
Molecular Weight339.46 g/mol
Exact Mass339.18
IUPAC Namehydrogen sulfate;2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium
SMILESC=CCNC(C)[N+](C)(CCO)C(C)NCC=C.O=S(=O)([O-])O
InChIInChI=1S/C13H28N3O.H2O4S/c1-6-8-14-12(3)16(5,10-11-17)13(4)15-9-7-2;1-5(2,3)4/h6-7,12-15,17H,1-2,8-11H2,3-5H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyMRGVIKASMFKPJM-UHFFFAOYSA-M
XLogP-0.33
TPSA121.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium?
The IUPAC name of hydrogen sulfate;2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium (CID 173137199) is hydrogen sulfate;2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium.
What is the SMILES notation for hydrogen sulfate;2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium?
The canonical SMILES for hydrogen sulfate;2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium is C=CCNC(C)[N+](C)(CCO)C(C)NCC=C.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium?
The InChIKey is MRGVIKASMFKPJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H28N3O.H2O4S/c1-6-8-14-12(3)16(5,10-11-17)13(4)15-9-7-2;1-5(2,3)4/h6-7,12-15,17H,1-2,8-11H2,3-5H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of hydrogen sulfate;2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium?
hydrogen sulfate;2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium has a molecular weight of 339.46 g/mol, XLogP of -0.33, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium is sourced from PubChem (CID 173137199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).