2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(1H-imidazol-2-yl)ethanesulfonic acid;1H-imidazole

C12H21N5O6S — CID 87564071

IUPAC2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(1H-imidazol-2-yl)ethanesulfonic acid;1H-imidazole
SMILESO=S(=O)(O)C(CNC(CO)(CO)CO)c1ncc[nH]1.c1c[nH]cn1
InChIInChI=1S/C9H17N3O6S.C3H4N2/c13-4-9(5-14,6-15)12-3-7(19(16,17)18)8-10-1-2-11-8;1-2-5-3-4-1/h1-2,7,12-15H,3-6H2,(H,10,11)(H,16,17,18);1-3H,(H,4,5)
InChIKeySTGRCRVRLMXFRW-UHFFFAOYSA-N
MW363.40 g/mol
LogP-1.95
Rot. Bonds8

About 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(1H-imidazol-2-yl)ethanesulfonic acid;1H-imidazole

2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(1H-imidazol-2-yl)ethanesulfonic acid;1H-imidazole (PubChem CID 87564071) has the molecular formula C12H21N5O6S and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(1H-imidazol-2-yl)ethanesulfonic acid;1H-imidazole.

Molecular Properties

Compound Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(1H-imidazol-2-yl)ethanesulfonic acid;1H-imidazole
PubChem CID87564071
Molecular FormulaC12H21N5O6S
Molecular Weight363.40 g/mol
Exact Mass363.12
IUPAC Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(1H-imidazol-2-yl)ethanesulfonic acid;1H-imidazole
SMILESO=S(=O)(O)C(CNC(CO)(CO)CO)c1ncc[nH]1.c1c[nH]cn1
InChIInChI=1S/C9H17N3O6S.C3H4N2/c13-4-9(5-14,6-15)12-3-7(19(16,17)18)8-10-1-2-11-8;1-2-5-3-4-1/h1-2,7,12-15H,3-6H2,(H,10,11)(H,16,17,18);1-3H,(H,4,5)
InChIKeySTGRCRVRLMXFRW-UHFFFAOYSA-N
XLogP-1.95
TPSA184.45 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.40
LogP ≤ 5-1.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(1H-imidazol-2-yl)ethanesulfonic acid;1H-imidazole?
The IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(1H-imidazol-2-yl)ethanesulfonic acid;1H-imidazole (CID 87564071) is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(1H-imidazol-2-yl)ethanesulfonic acid;1H-imidazole.
What is the SMILES notation for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(1H-imidazol-2-yl)ethanesulfonic acid;1H-imidazole?
The canonical SMILES for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(1H-imidazol-2-yl)ethanesulfonic acid;1H-imidazole is O=S(=O)(O)C(CNC(CO)(CO)CO)c1ncc[nH]1.c1c[nH]cn1.
What is the InChIKey of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(1H-imidazol-2-yl)ethanesulfonic acid;1H-imidazole?
The InChIKey is STGRCRVRLMXFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O6S.C3H4N2/c13-4-9(5-14,6-15)12-3-7(19(16,17)18)8-10-1-2-11-8;1-2-5-3-4-1/h1-2,7,12-15H,3-6H2,(H,10,11)(H,16,17,18);1-3H,(H,4,5).
What are the key properties of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(1H-imidazol-2-yl)ethanesulfonic acid;1H-imidazole?
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(1H-imidazol-2-yl)ethanesulfonic acid;1H-imidazole has a molecular weight of 363.40 g/mol, XLogP of -1.95, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(1H-imidazol-2-yl)ethanesulfonic acid;1H-imidazole is sourced from PubChem (CID 87564071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).