methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium

C10H20NO3S+ — CID 19843571

IUPACmethyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium
SMILESC=CC[N+](C)(CC=C)CCCS(=O)(=O)O
InChIInChI=1S/C10H19NO3S/c1-4-7-11(3,8-5-2)9-6-10-15(12,13)14/h4-5H,1-2,6-10H2,3H3/p+1
InChIKeyYFDDJMROQJSOGU-UHFFFAOYSA-O
MW234.34 g/mol
LogP1.08
Rot. Bonds8

About methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium

methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium (PubChem CID 19843571) has the molecular formula C10H20NO3S+ and a molecular weight of 234.34 g/mol. Its IUPAC name is methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namemethyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium
PubChem CID19843571
Molecular FormulaC10H20NO3S+
Molecular Weight234.34 g/mol
Exact Mass234.12
IUPAC Namemethyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium
SMILESC=CC[N+](C)(CC=C)CCCS(=O)(=O)O
InChIInChI=1S/C10H19NO3S/c1-4-7-11(3,8-5-2)9-6-10-15(12,13)14/h4-5H,1-2,6-10H2,3H3/p+1
InChIKeyYFDDJMROQJSOGU-UHFFFAOYSA-O
XLogP1.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium?
The IUPAC name of methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium (CID 19843571) is methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium.
What is the SMILES notation for methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium?
The canonical SMILES for methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium is C=CC[N+](C)(CC=C)CCCS(=O)(=O)O.
What is the InChIKey of methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium?
The InChIKey is YFDDJMROQJSOGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H19NO3S/c1-4-7-11(3,8-5-2)9-6-10-15(12,13)14/h4-5H,1-2,6-10H2,3H3/p+1.
What are the key properties of methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium?
methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium has a molecular weight of 234.34 g/mol, XLogP of 1.08, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium is sourced from PubChem (CID 19843571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).