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

C14H39N3O3S+2 — CID 88549743

IUPAC3-(propan-2-ylamino)propane-1-sulfonic acid;bis(tetramethylazanium)
SMILESCC(C)NCCCS(=O)(=O)O.C[N+](C)(C)C.C[N+](C)(C)C
InChIInChI=1S/C6H15NO3S.2C4H12N/c1-6(2)7-4-3-5-11(8,9)10;2*1-5(2,3)4/h6-7H,3-5H2,1-2H3,(H,8,9,10);2*1-4H3/q;2*+1
InChIKeyKBMCIPLVQNRJCJ-UHFFFAOYSA-N
MW329.55 g/mol
LogP0.91
Rot. Bonds5

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

3-(propan-2-ylamino)propane-1-sulfonic acid;bis(tetramethylazanium) (PubChem CID 88549743) has the molecular formula C14H39N3O3S+2 and a molecular weight of 329.55 g/mol. Its IUPAC name is 3-(propan-2-ylamino)propane-1-sulfonic acid;bis(tetramethylazanium).

Molecular Properties

Compound Name3-(propan-2-ylamino)propane-1-sulfonic acid;bis(tetramethylazanium)
PubChem CID88549743
Molecular FormulaC14H39N3O3S+2
Molecular Weight329.55 g/mol
Exact Mass329.27
IUPAC Name3-(propan-2-ylamino)propane-1-sulfonic acid;bis(tetramethylazanium)
SMILESCC(C)NCCCS(=O)(=O)O.C[N+](C)(C)C.C[N+](C)(C)C
InChIInChI=1S/C6H15NO3S.2C4H12N/c1-6(2)7-4-3-5-11(8,9)10;2*1-5(2,3)4/h6-7H,3-5H2,1-2H3,(H,8,9,10);2*1-4H3/q;2*+1
InChIKeyKBMCIPLVQNRJCJ-UHFFFAOYSA-N
XLogP0.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.55
LogP ≤ 50.91
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'}

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Related Compounds

3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium
CID 88549181
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;bis(tetramethylazanium)?
The IUPAC name of 3-(propan-2-ylamino)propane-1-sulfonic acid;bis(tetramethylazanium) (CID 88549743) is 3-(propan-2-ylamino)propane-1-sulfonic acid;bis(tetramethylazanium).
What is the SMILES notation for 3-(propan-2-ylamino)propane-1-sulfonic acid;bis(tetramethylazanium)?
The canonical SMILES for 3-(propan-2-ylamino)propane-1-sulfonic acid;bis(tetramethylazanium) is CC(C)NCCCS(=O)(=O)O.C[N+](C)(C)C.C[N+](C)(C)C.
What is the InChIKey of 3-(propan-2-ylamino)propane-1-sulfonic acid;bis(tetramethylazanium)?
The InChIKey is KBMCIPLVQNRJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S.2C4H12N/c1-6(2)7-4-3-5-11(8,9)10;2*1-5(2,3)4/h6-7H,3-5H2,1-2H3,(H,8,9,10);2*1-4H3/q;2*+1.
What are the key properties of 3-(propan-2-ylamino)propane-1-sulfonic acid;bis(tetramethylazanium)?
3-(propan-2-ylamino)propane-1-sulfonic acid;bis(tetramethylazanium) has a molecular weight of 329.55 g/mol, XLogP of 0.91, 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;bis(tetramethylazanium) is sourced from PubChem (CID 88549743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).