3-[dimethyl-[3-(2-methylprop-2-enylamino)propyl]azaniumyl]propane-1-sulfonate

C12H26N2O3S — CID 87074508

IUPAC3-[dimethyl-[3-(2-methylprop-2-enylamino)propyl]azaniumyl]propane-1-sulfonate
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
InChIKeyKINJSIGUTNDZMC-UHFFFAOYSA-N
MW278.42 g/mol
LogP0.55
Rot. Bonds10

About 3-[dimethyl-[3-(2-methylprop-2-enylamino)propyl]azaniumyl]propane-1-sulfonate

3-[dimethyl-[3-(2-methylprop-2-enylamino)propyl]azaniumyl]propane-1-sulfonate (PubChem CID 87074508) has the molecular formula C12H26N2O3S and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-[dimethyl-[3-(2-methylprop-2-enylamino)propyl]azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl-[3-(2-methylprop-2-enylamino)propyl]azaniumyl]propane-1-sulfonate
PubChem CID87074508
Molecular FormulaC12H26N2O3S
Molecular Weight278.42 g/mol
Exact Mass278.17
IUPAC Name3-[dimethyl-[3-(2-methylprop-2-enylamino)propyl]azaniumyl]propane-1-sulfonate
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
InChIKeyKINJSIGUTNDZMC-UHFFFAOYSA-N
XLogP0.55
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 50.55
H-Bond Donors ≤ 51
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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Related Compounds

CID 20255913
CID 20255913
CID 20556507
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CID 62331338
CID 62331338
CID 87074084
CID 87074084
CID 87074085
CID 87074085
CID 87522601
CID 87522601
CID 88355199
CID 88355199
CID 118194101
CID 118194101
CID 135285096
CID 135285096
CID 138677224
CID 138677224
CID 142402843
CID 142402843
CID 155037374
CID 155037374

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[3-(2-methylprop-2-enylamino)propyl]azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[dimethyl-[3-(2-methylprop-2-enylamino)propyl]azaniumyl]propane-1-sulfonate (CID 87074508) is 3-[dimethyl-[3-(2-methylprop-2-enylamino)propyl]azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl-[3-(2-methylprop-2-enylamino)propyl]azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[dimethyl-[3-(2-methylprop-2-enylamino)propyl]azaniumyl]propane-1-sulfonate is C=C(C)CNCCC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl-[3-(2-methylprop-2-enylamino)propyl]azaniumyl]propane-1-sulfonate?
The InChIKey is KINJSIGUTNDZMC-UHFFFAOYSA-N. 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.
What are the key properties of 3-[dimethyl-[3-(2-methylprop-2-enylamino)propyl]azaniumyl]propane-1-sulfonate?
3-[dimethyl-[3-(2-methylprop-2-enylamino)propyl]azaniumyl]propane-1-sulfonate has a molecular weight of 278.42 g/mol, XLogP of 0.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[3-(2-methylprop-2-enylamino)propyl]azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 87074508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).