3-(1-methyl-4-propan-2-ylpiperidin-1-ium-1-yl)propane-1-sulfonic acid

C12H26NO3S+ — CID 171465514

IUPAC3-(1-methyl-4-propan-2-ylpiperidin-1-ium-1-yl)propane-1-sulfonic acid
SMILESCC(C)C1CC[N+](C)(CCCS(=O)(=O)O)CC1
InChIInChI=1S/C12H25NO3S/c1-11(2)12-5-8-13(3,9-6-12)7-4-10-17(14,15)16/h11-12H,4-10H2,1-3H3/p+1
InChIKeyFMYCCNHOJJNQME-UHFFFAOYSA-O
MW264.41 g/mol
LogP1.78
Rot. Bonds5

About 3-(1-methyl-4-propan-2-ylpiperidin-1-ium-1-yl)propane-1-sulfonic acid

3-(1-methyl-4-propan-2-ylpiperidin-1-ium-1-yl)propane-1-sulfonic acid (PubChem CID 171465514) has the molecular formula C12H26NO3S+ and a molecular weight of 264.41 g/mol. Its IUPAC name is 3-(1-methyl-4-propan-2-ylpiperidin-1-ium-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1-methyl-4-propan-2-ylpiperidin-1-ium-1-yl)propane-1-sulfonic acid
PubChem CID171465514
Molecular FormulaC12H26NO3S+
Molecular Weight264.41 g/mol
Exact Mass264.16
IUPAC Name3-(1-methyl-4-propan-2-ylpiperidin-1-ium-1-yl)propane-1-sulfonic acid
SMILESCC(C)C1CC[N+](C)(CCCS(=O)(=O)O)CC1
InChIInChI=1S/C12H25NO3S/c1-11(2)12-5-8-13(3,9-6-12)7-4-10-17(14,15)16/h11-12H,4-10H2,1-3H3/p+1
InChIKeyFMYCCNHOJJNQME-UHFFFAOYSA-O
XLogP1.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Piperidine-1-propanesulphonic acid
CID 70806
3-(1-Methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid
CID 10130698
1-[(2S)-4-methylpentan-2-yl]sulfonylpiperidine
CID 97213735
2-(4-Methylpiperidin-1-yl)ethanesulfonyl fluoride
CID 126755742
2-(4-Propylpiperidin-1-yl)ethanesulfonyl fluoride
CID 138600562
2-(4-Propan-2-ylpiperidin-1-yl)ethanesulfonyl fluoride
CID 138659398
1-Ethylsulfonyl-3-methylpiperidine
CID 303056
1-Ethylsulfonyl-4-methylpiperidine
CID 303058
4-Methyl-1-propylsulfonylpiperidine
CID 303129
1-(Butylsulfonyl)-4-methylpiperidine
CID 303130
3-Methyl-1-(propane-1-sulfonyl)piperidine
CID 303131
Thiosulfuric acid, S-2-(3-methylpiperidino)ethyl ester
CID 24842669

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-4-propan-2-ylpiperidin-1-ium-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(1-methyl-4-propan-2-ylpiperidin-1-ium-1-yl)propane-1-sulfonic acid (CID 171465514) is 3-(1-methyl-4-propan-2-ylpiperidin-1-ium-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1-methyl-4-propan-2-ylpiperidin-1-ium-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(1-methyl-4-propan-2-ylpiperidin-1-ium-1-yl)propane-1-sulfonic acid is CC(C)C1CC[N+](C)(CCCS(=O)(=O)O)CC1.
What is the InChIKey of 3-(1-methyl-4-propan-2-ylpiperidin-1-ium-1-yl)propane-1-sulfonic acid?
The InChIKey is FMYCCNHOJJNQME-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H25NO3S/c1-11(2)12-5-8-13(3,9-6-12)7-4-10-17(14,15)16/h11-12H,4-10H2,1-3H3/p+1.
What are the key properties of 3-(1-methyl-4-propan-2-ylpiperidin-1-ium-1-yl)propane-1-sulfonic acid?
3-(1-methyl-4-propan-2-ylpiperidin-1-ium-1-yl)propane-1-sulfonic acid has a molecular weight of 264.41 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-4-propan-2-ylpiperidin-1-ium-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 171465514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).