[1,1-dihydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-trimethylazanium

C9H18N3O2+ — CID 140599544

IUPAC[1,1-dihydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-trimethylazanium
SMILESC[N+](C)(C)C(Cc1cnc[nH]1)C(O)O
InChIInChI=1S/C9H18N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8-9,13-14H,4H2,1-3H3,(H,10,11)/q+1
InChIKeyVEEDHSSBZSCJQO-UHFFFAOYSA-N
MW200.26 g/mol
LogP-0.66
Rot. Bonds4

About [1,1-dihydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-trimethylazanium

[1,1-dihydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-trimethylazanium (PubChem CID 140599544) has the molecular formula C9H18N3O2+ and a molecular weight of 200.26 g/mol. Its IUPAC name is [1,1-dihydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[1,1-dihydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-trimethylazanium
PubChem CID140599544
Molecular FormulaC9H18N3O2+
Molecular Weight200.26 g/mol
Exact Mass200.14
IUPAC Name[1,1-dihydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-trimethylazanium
SMILESC[N+](C)(C)C(Cc1cnc[nH]1)C(O)O
InChIInChI=1S/C9H18N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8-9,13-14H,4H2,1-3H3,(H,10,11)/q+1
InChIKeyVEEDHSSBZSCJQO-UHFFFAOYSA-N
XLogP-0.66
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(1H-imidazol-5-yl)butan-2-ol
CID 123261764
2-[dimethyl(trideuteriomethyl)azaniumyl]-3-(1H-imidazol-5-yl)propanoate
CID 139025365
(2S)-2-amino-1-(1H-imidazol-5-yl)-4-methylpentan-3-ol
CID 153098059
5-(2,3-dimethylbutyl)-1H-imidazole
CID 149460105
(2R)-1-(1H-imidazol-5-yl)propan-2-amine chloride
CID 53313193
(2S)-2-amino-1-(1H-imidazol-5-yl)hexan-3-ol
CID 163419195
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
(2S)-1-(1H-imidazol-5-yl)-3-methylbut-3-en-2-amine
CID 126613398
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124499
CID 59432002
CID 59432002
3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
CID 45260587

Frequently Asked Questions

What is the IUPAC name of [1,1-dihydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-trimethylazanium?
The IUPAC name of [1,1-dihydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-trimethylazanium (CID 140599544) is [1,1-dihydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-trimethylazanium.
What is the SMILES notation for [1,1-dihydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-trimethylazanium?
The canonical SMILES for [1,1-dihydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-trimethylazanium is C[N+](C)(C)C(Cc1cnc[nH]1)C(O)O.
What is the InChIKey of [1,1-dihydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-trimethylazanium?
The InChIKey is VEEDHSSBZSCJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8-9,13-14H,4H2,1-3H3,(H,10,11)/q+1.
What are the key properties of [1,1-dihydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-trimethylazanium?
[1,1-dihydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-trimethylazanium has a molecular weight of 200.26 g/mol, XLogP of -0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dihydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-trimethylazanium is sourced from PubChem (CID 140599544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).