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

C12H27N2O3S+ — CID 87074085

IUPACdimethyl-[3-(2-methylprop-2-enylamino)propyl]-(3-sulfopropyl)azanium
SMILESC=C(C)CNCCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C12H26N2O3S/c1-12(2)11-13-7-5-8-14(3,4)9-6-10-18(15,16)17/h13H,1,5-11H2,2-4H3/p+1
InChIKeyKINJSIGUTNDZMC-UHFFFAOYSA-O
MW279.43 g/mol
LogP0.90
Rot. Bonds10

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

dimethyl-[3-(2-methylprop-2-enylamino)propyl]-(3-sulfopropyl)azanium (PubChem CID 87074085) has the molecular formula C12H27N2O3S+ and a molecular weight of 279.43 g/mol. Its IUPAC name is dimethyl-[3-(2-methylprop-2-enylamino)propyl]-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedimethyl-[3-(2-methylprop-2-enylamino)propyl]-(3-sulfopropyl)azanium
PubChem CID87074085
Molecular FormulaC12H27N2O3S+
Molecular Weight279.43 g/mol
Exact Mass279.17
IUPAC Namedimethyl-[3-(2-methylprop-2-enylamino)propyl]-(3-sulfopropyl)azanium
SMILESC=C(C)CNCCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C12H26N2O3S/c1-12(2)11-13-7-5-8-14(3,4)9-6-10-18(15,16)17/h13H,1,5-11H2,2-4H3/p+1
InChIKeyKINJSIGUTNDZMC-UHFFFAOYSA-O
XLogP0.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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?
The IUPAC name of dimethyl-[3-(2-methylprop-2-enylamino)propyl]-(3-sulfopropyl)azanium (CID 87074085) is dimethyl-[3-(2-methylprop-2-enylamino)propyl]-(3-sulfopropyl)azanium.
What is the SMILES notation for dimethyl-[3-(2-methylprop-2-enylamino)propyl]-(3-sulfopropyl)azanium?
The canonical SMILES for dimethyl-[3-(2-methylprop-2-enylamino)propyl]-(3-sulfopropyl)azanium is C=C(C)CNCCC[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl-[3-(2-methylprop-2-enylamino)propyl]-(3-sulfopropyl)azanium?
The InChIKey is KINJSIGUTNDZMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H26N2O3S/c1-12(2)11-13-7-5-8-14(3,4)9-6-10-18(15,16)17/h13H,1,5-11H2,2-4H3/p+1.
What are the key properties of dimethyl-[3-(2-methylprop-2-enylamino)propyl]-(3-sulfopropyl)azanium?
dimethyl-[3-(2-methylprop-2-enylamino)propyl]-(3-sulfopropyl)azanium has a molecular weight of 279.43 g/mol, XLogP of 0.90, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(2-methylprop-2-enylamino)propyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 87074085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).