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

C12H26N2O5S — CID 18615793

IUPACdimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(3-sulfopropyl)azanium hydroxide
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O.[OH-]
InChIInChI=1S/C12H24N2O4S.H2O/c1-11(2)12(15)13-7-5-8-14(3,4)9-6-10-19(16,17)18;/h1,5-10H2,2-4H3,(H-,13,15,16,17,18);1H2
InChIKeyDQHTXJNVTIBYSA-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.25
Rot. Bonds9

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

dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(3-sulfopropyl)azanium hydroxide (PubChem CID 18615793) has the molecular formula C12H26N2O5S and a molecular weight of 310.42 g/mol. Its IUPAC name is dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(3-sulfopropyl)azanium hydroxide.

Molecular Properties

Compound Namedimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(3-sulfopropyl)azanium hydroxide
PubChem CID18615793
Molecular FormulaC12H26N2O5S
Molecular Weight310.42 g/mol
Exact Mass310.16
IUPAC Namedimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(3-sulfopropyl)azanium hydroxide
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O.[OH-]
InChIInChI=1S/C12H24N2O4S.H2O/c1-11(2)12(15)13-7-5-8-14(3,4)9-6-10-19(16,17)18;/h1,5-10H2,2-4H3,(H-,13,15,16,17,18);1H2
InChIKeyDQHTXJNVTIBYSA-UHFFFAOYSA-N
XLogP0.25
TPSA113.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-methylprop-2-enoylamino)propyl]-(3-sulfopropyl)azanium hydroxide?
The IUPAC name of dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(3-sulfopropyl)azanium hydroxide (CID 18615793) is dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(3-sulfopropyl)azanium hydroxide.
What is the SMILES notation for dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(3-sulfopropyl)azanium hydroxide?
The canonical SMILES for dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(3-sulfopropyl)azanium hydroxide is C=C(C)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O.[OH-].
What is the InChIKey of dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(3-sulfopropyl)azanium hydroxide?
The InChIKey is DQHTXJNVTIBYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S.H2O/c1-11(2)12(15)13-7-5-8-14(3,4)9-6-10-19(16,17)18;/h1,5-10H2,2-4H3,(H-,13,15,16,17,18);1H2.
What are the key properties of dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(3-sulfopropyl)azanium hydroxide?
dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(3-sulfopropyl)azanium hydroxide has a molecular weight of 310.42 g/mol, XLogP of 0.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(3-sulfopropyl)azanium hydroxide is sourced from PubChem (CID 18615793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).