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

C11H23N2O4S+ — CID 11173503

IUPACdimethyl-[3-(prop-2-enoylamino)propyl]-(3-sulfopropyl)azanium
SMILESC=CC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C11H22N2O4S/c1-4-11(14)12-7-5-8-13(2,3)9-6-10-18(15,16)17/h4H,1,5-10H2,2-3H3,(H-,12,14,15,16,17)/p+1
InChIKeyKVKJQOXYGGPBIW-UHFFFAOYSA-O
MW279.38 g/mol
LogP0.03
Rot. Bonds9

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

dimethyl-[3-(prop-2-enoylamino)propyl]-(3-sulfopropyl)azanium (PubChem CID 11173503) has the molecular formula C11H23N2O4S+ and a molecular weight of 279.38 g/mol. Its IUPAC name is dimethyl-[3-(prop-2-enoylamino)propyl]-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedimethyl-[3-(prop-2-enoylamino)propyl]-(3-sulfopropyl)azanium
PubChem CID11173503
Molecular FormulaC11H23N2O4S+
Molecular Weight279.38 g/mol
Exact Mass279.14
IUPAC Namedimethyl-[3-(prop-2-enoylamino)propyl]-(3-sulfopropyl)azanium
SMILESC=CC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C11H22N2O4S/c1-4-11(14)12-7-5-8-13(2,3)9-6-10-18(15,16)17/h4H,1,5-10H2,2-3H3,(H-,12,14,15,16,17)/p+1
InChIKeyKVKJQOXYGGPBIW-UHFFFAOYSA-O
XLogP0.03
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(prop-2-enoylamino)propyl]-(3-sulfopropyl)azanium?
The IUPAC name of dimethyl-[3-(prop-2-enoylamino)propyl]-(3-sulfopropyl)azanium (CID 11173503) is dimethyl-[3-(prop-2-enoylamino)propyl]-(3-sulfopropyl)azanium.
What is the SMILES notation for dimethyl-[3-(prop-2-enoylamino)propyl]-(3-sulfopropyl)azanium?
The canonical SMILES for dimethyl-[3-(prop-2-enoylamino)propyl]-(3-sulfopropyl)azanium is C=CC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl-[3-(prop-2-enoylamino)propyl]-(3-sulfopropyl)azanium?
The InChIKey is KVKJQOXYGGPBIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H22N2O4S/c1-4-11(14)12-7-5-8-13(2,3)9-6-10-18(15,16)17/h4H,1,5-10H2,2-3H3,(H-,12,14,15,16,17)/p+1.
What are the key properties of dimethyl-[3-(prop-2-enoylamino)propyl]-(3-sulfopropyl)azanium?
dimethyl-[3-(prop-2-enoylamino)propyl]-(3-sulfopropyl)azanium has a molecular weight of 279.38 g/mol, XLogP of 0.03, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(prop-2-enoylamino)propyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 11173503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).