3-(1H-imidazol-2-ylmethylamino)propane-1-sulfonic acid

C7H13N3O3S — CID 82676006

IUPAC3-(1H-imidazol-2-ylmethylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCc1ncc[nH]1
InChIInChI=1S/C7H13N3O3S/c11-14(12,13)5-1-2-8-6-7-9-3-4-10-7/h3-4,8H,1-2,5-6H2,(H,9,10)(H,11,12,13)
InChIKeyIOZBQIYSXQUREF-UHFFFAOYSA-N
MW219.27 g/mol
LogP-0.22
Rot. Bonds6

About 3-(1H-imidazol-2-ylmethylamino)propane-1-sulfonic acid

3-(1H-imidazol-2-ylmethylamino)propane-1-sulfonic acid (PubChem CID 82676006) has the molecular formula C7H13N3O3S and a molecular weight of 219.27 g/mol. Its IUPAC name is 3-(1H-imidazol-2-ylmethylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1H-imidazol-2-ylmethylamino)propane-1-sulfonic acid
PubChem CID82676006
Molecular FormulaC7H13N3O3S
Molecular Weight219.27 g/mol
Exact Mass219.07
IUPAC Name3-(1H-imidazol-2-ylmethylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCc1ncc[nH]1
InChIInChI=1S/C7H13N3O3S/c11-14(12,13)5-1-2-8-6-7-9-3-4-10-7/h3-4,8H,1-2,5-6H2,(H,9,10)(H,11,12,13)
InChIKeyIOZBQIYSXQUREF-UHFFFAOYSA-N
XLogP-0.22
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-(1H-imidazol-2-ylmethylamino)butan-1-ol
CID 106840602
N-[3-(1H-imidazol-2-ylmethylamino)propyl]ethanesulfonamide
CID 119111794
8-(1H-imidazol-2-yl)octane-1-sulfonic acid
CID 18415205
5-(1H-imidazol-2-ylmethylamino)-2,2-dimethylpentan-1-ol
CID 111467371
3-[hydroxy(dimethoxy)silyl]-N-(1H-imidazol-2-ylmethyl)propan-1-amine
CID 147408863
N,N-diethyl-4-(1H-imidazol-2-ylmethylamino)butanamide
CID 119111442
N-(1H-imidazol-2-ylmethyl)-4-(2-methoxyethoxy)butan-1-amine
CID 115608422
N-(1H-imidazol-2-ylmethyl)-2-methylsulfanylethanamine
CID 63001194
3,3,3-trifluoro-N-(1H-imidazol-2-ylmethyl)propan-1-amine
CID 63226322
N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-phenylbutane-1,4-diamine
CID 119111564
2-ethylsulfinyl-N-(1H-imidazol-2-ylmethyl)ethanamine
CID 115632381
N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
CID 119111479

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-2-ylmethylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(1H-imidazol-2-ylmethylamino)propane-1-sulfonic acid (CID 82676006) is 3-(1H-imidazol-2-ylmethylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1H-imidazol-2-ylmethylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(1H-imidazol-2-ylmethylamino)propane-1-sulfonic acid is O=S(=O)(O)CCCNCc1ncc[nH]1.
What is the InChIKey of 3-(1H-imidazol-2-ylmethylamino)propane-1-sulfonic acid?
The InChIKey is IOZBQIYSXQUREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O3S/c11-14(12,13)5-1-2-8-6-7-9-3-4-10-7/h3-4,8H,1-2,5-6H2,(H,9,10)(H,11,12,13).
What are the key properties of 3-(1H-imidazol-2-ylmethylamino)propane-1-sulfonic acid?
3-(1H-imidazol-2-ylmethylamino)propane-1-sulfonic acid has a molecular weight of 219.27 g/mol, XLogP of -0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-ylmethylamino)propane-1-sulfonic acid is sourced from PubChem (CID 82676006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).