3-(dimethylamino)propane-1,1,1-trisulfonic acid

C5H13NO9S3 — CID 175235835

IUPAC3-(dimethylamino)propane-1,1,1-trisulfonic acid
SMILESCN(C)CCC(S(=O)(=O)O)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H13NO9S3/c1-6(2)4-3-5(16(7,8)9,17(10,11)12)18(13,14)15/h3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)(H,13,14,15)
InChIKeyUEPZTLXNOBDHDP-UHFFFAOYSA-N
MW327.36 g/mol
LogP-1.74
Rot. Bonds6

About 3-(dimethylamino)propane-1,1,1-trisulfonic acid

3-(dimethylamino)propane-1,1,1-trisulfonic acid (PubChem CID 175235835) has the molecular formula C5H13NO9S3 and a molecular weight of 327.36 g/mol. Its IUPAC name is 3-(dimethylamino)propane-1,1,1-trisulfonic acid.

Molecular Properties

Compound Name3-(dimethylamino)propane-1,1,1-trisulfonic acid
PubChem CID175235835
Molecular FormulaC5H13NO9S3
Molecular Weight327.36 g/mol
Exact Mass326.98
IUPAC Name3-(dimethylamino)propane-1,1,1-trisulfonic acid
SMILESCN(C)CCC(S(=O)(=O)O)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H13NO9S3/c1-6(2)4-3-5(16(7,8)9,17(10,11)12)18(13,14)15/h3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)(H,13,14,15)
InChIKeyUEPZTLXNOBDHDP-UHFFFAOYSA-N
XLogP-1.74
TPSA166.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 5-1.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethanol;sulfuric acid
CID 11557415
2-(dimethylamino)ethanethiol;methanesulfonic acid
CID 23033854
2-(dimethylamino)ethyl-sulfosulfamic acid
CID 15889414
2-(dimethylamino)ethyl hydrogen sulfate
CID 12574414
N,N-dimethylbutan-1-amine;methanesulfonic acid
CID 174158325
N,N,N',N',3,3-hexamethylpentane-1,5-diamine
CID 143746016
3-[2-(dimethylamino)ethyl]-N,N,N',N',3-pentamethylpentane-1,5-diamine
CID 89049269
4-(dimethylamino)-2-methylbutan-2-ol;zirconium
CID 58881629
4-(dimethylamino)-2,2-bis[2-(dimethylamino)ethyl]butane-1,1,1-triol
CID 88768729
N,N-dimethylpropan-1-amine;methyl hydrogen sulfate
CID 174895397
N,N-dimethylpropan-1-amine;propane-1-sulfonic acid
CID 173037314
methanesulfonic acid;2-methoxy-N,N-dimethylethanamine
CID 174574685

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propane-1,1,1-trisulfonic acid?
The IUPAC name of 3-(dimethylamino)propane-1,1,1-trisulfonic acid (CID 175235835) is 3-(dimethylamino)propane-1,1,1-trisulfonic acid.
What is the SMILES notation for 3-(dimethylamino)propane-1,1,1-trisulfonic acid?
The canonical SMILES for 3-(dimethylamino)propane-1,1,1-trisulfonic acid is CN(C)CCC(S(=O)(=O)O)(S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 3-(dimethylamino)propane-1,1,1-trisulfonic acid?
The InChIKey is UEPZTLXNOBDHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO9S3/c1-6(2)4-3-5(16(7,8)9,17(10,11)12)18(13,14)15/h3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)(H,13,14,15).
What are the key properties of 3-(dimethylamino)propane-1,1,1-trisulfonic acid?
3-(dimethylamino)propane-1,1,1-trisulfonic acid has a molecular weight of 327.36 g/mol, XLogP of -1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propane-1,1,1-trisulfonic acid is sourced from PubChem (CID 175235835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).