2-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;sulfuric acid

C13H30N3O5S+ — CID 87689717

IUPAC2-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;sulfuric acid
SMILESC=CCNCC[N+](C)(CCO)CCNCC=C.O=S(=O)(O)O
InChIInChI=1S/C13H28N3O.H2O4S/c1-4-6-14-8-10-16(3,12-13-17)11-9-15-7-5-2;1-5(2,3)4/h4-5,14-15,17H,1-2,6-13H2,3H3;(H2,1,2,3,4)/q+1;
InChIKeyVGGVIVHBIWGUFJ-UHFFFAOYSA-N
MW340.47 g/mol
LogP-0.68
Rot. Bonds12

About 2-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;sulfuric acid

2-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;sulfuric acid (PubChem CID 87689717) has the molecular formula C13H30N3O5S+ and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;sulfuric acid.

Molecular Properties

Compound Name2-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;sulfuric acid
PubChem CID87689717
Molecular FormulaC13H30N3O5S+
Molecular Weight340.47 g/mol
Exact Mass340.19
IUPAC Name2-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;sulfuric acid
SMILESC=CCNCC[N+](C)(CCO)CCNCC=C.O=S(=O)(O)O
InChIInChI=1S/C13H28N3O.H2O4S/c1-4-6-14-8-10-16(3,12-13-17)11-9-15-7-5-2;1-5(2,3)4/h4-5,14-15,17H,1-2,6-13H2,3H3;(H2,1,2,3,4)/q+1;
InChIKeyVGGVIVHBIWGUFJ-UHFFFAOYSA-N
XLogP-0.68
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 5-0.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;sulfuric acid?
The IUPAC name of 2-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;sulfuric acid (CID 87689717) is 2-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;sulfuric acid.
What is the SMILES notation for 2-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;sulfuric acid?
The canonical SMILES for 2-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;sulfuric acid is C=CCNCC[N+](C)(CCO)CCNCC=C.O=S(=O)(O)O.
What is the InChIKey of 2-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;sulfuric acid?
The InChIKey is VGGVIVHBIWGUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N3O.H2O4S/c1-4-6-14-8-10-16(3,12-13-17)11-9-15-7-5-2;1-5(2,3)4/h4-5,14-15,17H,1-2,6-13H2,3H3;(H2,1,2,3,4)/q+1;.
What are the key properties of 2-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;sulfuric acid?
2-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;sulfuric acid has a molecular weight of 340.47 g/mol, XLogP of -0.68, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;sulfuric acid is sourced from PubChem (CID 87689717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).