dimethyl-[2-(prop-2-enoylamino)ethyl]-(3-sulfopropyl)azanium

C10H21N2O4S+ — CID 18793243

IUPACdimethyl-[2-(prop-2-enoylamino)ethyl]-(3-sulfopropyl)azanium
SMILESC=CC(=O)NCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C10H20N2O4S/c1-4-10(13)11-6-8-12(2,3)7-5-9-17(14,15)16/h4H,1,5-9H2,2-3H3,(H-,11,13,14,15,16)/p+1
InChIKeySGLPPFKDWJMOCJ-UHFFFAOYSA-O
MW265.35 g/mol
LogP-0.36
Rot. Bonds8

About dimethyl-[2-(prop-2-enoylamino)ethyl]-(3-sulfopropyl)azanium

dimethyl-[2-(prop-2-enoylamino)ethyl]-(3-sulfopropyl)azanium (PubChem CID 18793243) has the molecular formula C10H21N2O4S+ and a molecular weight of 265.35 g/mol. Its IUPAC name is dimethyl-[2-(prop-2-enoylamino)ethyl]-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedimethyl-[2-(prop-2-enoylamino)ethyl]-(3-sulfopropyl)azanium
PubChem CID18793243
Molecular FormulaC10H21N2O4S+
Molecular Weight265.35 g/mol
Exact Mass265.12
IUPAC Namedimethyl-[2-(prop-2-enoylamino)ethyl]-(3-sulfopropyl)azanium
SMILESC=CC(=O)NCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C10H20N2O4S/c1-4-10(13)11-6-8-12(2,3)7-5-9-17(14,15)16/h4H,1,5-9H2,2-3H3,(H-,11,13,14,15,16)/p+1
InChIKeySGLPPFKDWJMOCJ-UHFFFAOYSA-O
XLogP-0.36
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
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-(prop-2-enoylamino)ethyl]-(3-sulfopropyl)azanium?
The IUPAC name of dimethyl-[2-(prop-2-enoylamino)ethyl]-(3-sulfopropyl)azanium (CID 18793243) is dimethyl-[2-(prop-2-enoylamino)ethyl]-(3-sulfopropyl)azanium.
What is the SMILES notation for dimethyl-[2-(prop-2-enoylamino)ethyl]-(3-sulfopropyl)azanium?
The canonical SMILES for dimethyl-[2-(prop-2-enoylamino)ethyl]-(3-sulfopropyl)azanium is C=CC(=O)NCC[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl-[2-(prop-2-enoylamino)ethyl]-(3-sulfopropyl)azanium?
The InChIKey is SGLPPFKDWJMOCJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H20N2O4S/c1-4-10(13)11-6-8-12(2,3)7-5-9-17(14,15)16/h4H,1,5-9H2,2-3H3,(H-,11,13,14,15,16)/p+1.
What are the key properties of dimethyl-[2-(prop-2-enoylamino)ethyl]-(3-sulfopropyl)azanium?
dimethyl-[2-(prop-2-enoylamino)ethyl]-(3-sulfopropyl)azanium has a molecular weight of 265.35 g/mol, XLogP of -0.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(prop-2-enoylamino)ethyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 18793243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).