3-[methyl(pentyl)amino]propane-1-sulfonic acid

C9H21NO3S — CID 90277670

IUPAC3-[methyl(pentyl)amino]propane-1-sulfonic acid
SMILESCCCCCN(C)CCCS(=O)(=O)O
InChIInChI=1S/C9H21NO3S/c1-3-4-5-7-10(2)8-6-9-14(11,12)13/h3-9H2,1-2H3,(H,11,12,13)
InChIKeyZCRNARKSRJVRJM-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.39
Rot. Bonds8

About 3-[methyl(pentyl)amino]propane-1-sulfonic acid

3-[methyl(pentyl)amino]propane-1-sulfonic acid (PubChem CID 90277670) has the molecular formula C9H21NO3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-[methyl(pentyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[methyl(pentyl)amino]propane-1-sulfonic acid
PubChem CID90277670
Molecular FormulaC9H21NO3S
Molecular Weight223.34 g/mol
Exact Mass223.12
IUPAC Name3-[methyl(pentyl)amino]propane-1-sulfonic acid
SMILESCCCCCN(C)CCCS(=O)(=O)O
InChIInChI=1S/C9H21NO3S/c1-3-4-5-7-10(2)8-6-9-14(11,12)13/h3-9H2,1-2H3,(H,11,12,13)
InChIKeyZCRNARKSRJVRJM-UHFFFAOYSA-N
XLogP1.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl(octyl)amino]propane-1-sulfonic acid
CID 87820222
3-[6-hydroxyhexyl(methyl)amino]propane-1-sulfonic acid
CID 90429262
3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid
CID 102039556
4-[ethyl(methyl)amino]butane-1-sulfonic acid
CID 54170447
CID 170843362
CID 170843362
potassium;hydride;2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid
CID 173121917
2-[hexadecyl(sulfo)amino]ethanesulfonic acid
CID 22556426
gold;pentane-1-sulfonic acid
CID 174800543
decane-1-sulfonic acid
CID 157391186
azanium octadecane-1-sulfonic acid
CID 20560144
decane-1-sulfonic acid;silver
CID 72587294
methanamine;pentane-1-sulfonic acid
CID 87578509

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(pentyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[methyl(pentyl)amino]propane-1-sulfonic acid (CID 90277670) is 3-[methyl(pentyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[methyl(pentyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[methyl(pentyl)amino]propane-1-sulfonic acid is CCCCCN(C)CCCS(=O)(=O)O.
What is the InChIKey of 3-[methyl(pentyl)amino]propane-1-sulfonic acid?
The InChIKey is ZCRNARKSRJVRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S/c1-3-4-5-7-10(2)8-6-9-14(11,12)13/h3-9H2,1-2H3,(H,11,12,13).
What are the key properties of 3-[methyl(pentyl)amino]propane-1-sulfonic acid?
3-[methyl(pentyl)amino]propane-1-sulfonic acid has a molecular weight of 223.34 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(pentyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 90277670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).