3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium

C10H27N2O3S+ — CID 88549181

IUPAC3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium
SMILESCC(C)NCCCS(=O)(=O)O.C[N+](C)(C)C
InChIInChI=1S/C6H15NO3S.C4H12N/c1-6(2)7-4-3-5-11(8,9)10;1-5(2,3)4/h6-7H,3-5H2,1-2H3,(H,8,9,10);1-4H3/q;+1
InChIKeyFIHVINIOEKYSRA-UHFFFAOYSA-N
MW255.40 g/mol
LogP0.58
Rot. Bonds5

About 3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium

3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium (PubChem CID 88549181) has the molecular formula C10H27N2O3S+ and a molecular weight of 255.40 g/mol. Its IUPAC name is 3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium.

Molecular Properties

Compound Name3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium
PubChem CID88549181
Molecular FormulaC10H27N2O3S+
Molecular Weight255.40 g/mol
Exact Mass255.17
IUPAC Name3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium
SMILESCC(C)NCCCS(=O)(=O)O.C[N+](C)(C)C
InChIInChI=1S/C6H15NO3S.C4H12N/c1-6(2)7-4-3-5-11(8,9)10;1-5(2,3)4/h6-7H,3-5H2,1-2H3,(H,8,9,10);1-4H3/q;+1
InChIKeyFIHVINIOEKYSRA-UHFFFAOYSA-N
XLogP0.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(propan-2-ylamino)propane-1-sulfonic acid;bis(tetramethylazanium)
CID 88549743
2-(propan-2-ylamino)propane-1-sulfonic acid;3-(propan-2-ylamino)propane-1-sulfonic acid
CID 161130574
3-(1,3-dihydroxybutan-2-ylamino)propane-1-sulfonic acid
CID 54026549
6-methylsulfonyl-N-propan-2-ylhexan-1-amine
CID 64505621
(2S)-3-methyl-2-(3-sulfopropylamino)pentanoic acid
CID 58931838
3-[[(2R)-1-hydroxypentan-2-yl]amino]propane-1-sulfonic acid
CID 58052830
4-[[hydroxy(iodo)methyl]amino]butyl-dimethyl-(4-sulfobutyl)azanium
CID 152866138
ethanesulfonic acid;2-(propan-2-ylamino)ethanol
CID 20512923
3-(3-methylbutylsulfonyl)-N-propan-2-ylpropan-1-amine
CID 107757850
3-[[(2S)-1-(tert-butylamino)-3-methylbutan-2-yl]amino]propane-1-sulfonic acid
CID 142978487
3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid
CID 58931864
dimethyl-propan-2-yl-(3-sulfopropyl)azanium
CID 163820241

Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium?
The IUPAC name of 3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium (CID 88549181) is 3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium.
What is the SMILES notation for 3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium?
The canonical SMILES for 3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium is CC(C)NCCCS(=O)(=O)O.C[N+](C)(C)C.
What is the InChIKey of 3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium?
The InChIKey is FIHVINIOEKYSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S.C4H12N/c1-6(2)7-4-3-5-11(8,9)10;1-5(2,3)4/h6-7H,3-5H2,1-2H3,(H,8,9,10);1-4H3/q;+1.
What are the key properties of 3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium?
3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium has a molecular weight of 255.40 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium is sourced from PubChem (CID 88549181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).