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

C12H28N2O4S — CID 87074084

IUPACdimethyl-[3-(2-methylprop-2-enylamino)propyl]-(3-sulfopropyl)azanium hydroxide
SMILESC=C(C)CNCCC[N+](C)(C)CCCS(=O)(=O)O.[OH-]
InChIInChI=1S/C12H26N2O3S.H2O/c1-12(2)11-13-7-5-8-14(3,4)9-6-10-18(15,16)17;/h13H,1,5-11H2,2-4H3;1H2
InChIKeyDBADQQBSUHMABF-UHFFFAOYSA-N
MW296.43 g/mol
LogP0.72
Rot. Bonds10

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

dimethyl-[3-(2-methylprop-2-enylamino)propyl]-(3-sulfopropyl)azanium hydroxide (PubChem CID 87074084) has the molecular formula C12H28N2O4S and a molecular weight of 296.43 g/mol. Its IUPAC name is dimethyl-[3-(2-methylprop-2-enylamino)propyl]-(3-sulfopropyl)azanium hydroxide.

Molecular Properties

Compound Namedimethyl-[3-(2-methylprop-2-enylamino)propyl]-(3-sulfopropyl)azanium hydroxide
PubChem CID87074084
Molecular FormulaC12H28N2O4S
Molecular Weight296.43 g/mol
Exact Mass296.18
IUPAC Namedimethyl-[3-(2-methylprop-2-enylamino)propyl]-(3-sulfopropyl)azanium hydroxide
SMILESC=C(C)CNCCC[N+](C)(C)CCCS(=O)(=O)O.[OH-]
InChIInChI=1S/C12H26N2O3S.H2O/c1-12(2)11-13-7-5-8-14(3,4)9-6-10-18(15,16)17;/h13H,1,5-11H2,2-4H3;1H2
InChIKeyDBADQQBSUHMABF-UHFFFAOYSA-N
XLogP0.72
TPSA96.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 dimethyl-[3-(2-methylprop-2-enylamino)propyl]-(3-sulfopropyl)azanium hydroxide?
The IUPAC name of dimethyl-[3-(2-methylprop-2-enylamino)propyl]-(3-sulfopropyl)azanium hydroxide (CID 87074084) is dimethyl-[3-(2-methylprop-2-enylamino)propyl]-(3-sulfopropyl)azanium hydroxide.
What is the SMILES notation for dimethyl-[3-(2-methylprop-2-enylamino)propyl]-(3-sulfopropyl)azanium hydroxide?
The canonical SMILES for dimethyl-[3-(2-methylprop-2-enylamino)propyl]-(3-sulfopropyl)azanium hydroxide is C=C(C)CNCCC[N+](C)(C)CCCS(=O)(=O)O.[OH-].
What is the InChIKey of dimethyl-[3-(2-methylprop-2-enylamino)propyl]-(3-sulfopropyl)azanium hydroxide?
The InChIKey is DBADQQBSUHMABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3S.H2O/c1-12(2)11-13-7-5-8-14(3,4)9-6-10-18(15,16)17;/h13H,1,5-11H2,2-4H3;1H2.
What are the key properties of dimethyl-[3-(2-methylprop-2-enylamino)propyl]-(3-sulfopropyl)azanium hydroxide?
dimethyl-[3-(2-methylprop-2-enylamino)propyl]-(3-sulfopropyl)azanium hydroxide has a molecular weight of 296.43 g/mol, XLogP of 0.72, 10 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-enylamino)propyl]-(3-sulfopropyl)azanium hydroxide is sourced from PubChem (CID 87074084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).