dimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium

C9H18NO4S+ — CID 87314246

IUPACdimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium
SMILESC=C(C)C(=O)[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C9H17NO4S/c1-8(2)9(11)10(3,4)6-5-7-15(12,13)14/h1,5-7H2,2-4H3/p+1
InChIKeySNVPVSXUDPUJLR-UHFFFAOYSA-O
MW236.31 g/mol
LogP0.44
Rot. Bonds5

About dimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium

dimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium (PubChem CID 87314246) has the molecular formula C9H18NO4S+ and a molecular weight of 236.31 g/mol. Its IUPAC name is dimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium
PubChem CID87314246
Molecular FormulaC9H18NO4S+
Molecular Weight236.31 g/mol
Exact Mass236.10
IUPAC Namedimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium
SMILESC=C(C)C(=O)[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C9H17NO4S/c1-8(2)9(11)10(3,4)6-5-7-15(12,13)14/h1,5-7H2,2-4H3/p+1
InChIKeySNVPVSXUDPUJLR-UHFFFAOYSA-O
XLogP0.44
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 dimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium?
The IUPAC name of dimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium (CID 87314246) is dimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium.
What is the SMILES notation for dimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium?
The canonical SMILES for dimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium is C=C(C)C(=O)[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium?
The InChIKey is SNVPVSXUDPUJLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17NO4S/c1-8(2)9(11)10(3,4)6-5-7-15(12,13)14/h1,5-7H2,2-4H3/p+1.
What are the key properties of dimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium?
dimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium has a molecular weight of 236.31 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium is sourced from PubChem (CID 87314246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).