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Histidine-betaine

Histidine-betaine structure

CAS No:
534-30-5
Formula:
C9H15N3O2
Chemical Name:
Histidine-betaine
Synonyms:
1H-Imidazole-4-ethanaminium,α-carboxy-N,N,N-trimethyl-,inner salt,(αS)-;Ammonium,(1-carboxy-2-imidazol-4-ylethyl)trimethyl-,hydroxide,inner salt,L-;1H-Imidazole-4-ethanaminium,α-carboxy-N,N,N-trimethyl-,inner salt,(S)-;Histidine-betaine;α-N,N,N-Trimethylhistidine;N-α-trimethyl histidine;(2S)-3-(1H-Imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;(2S)-3-(1H-Imidazol-4-yl)-2-(trimethylazaniumyl)propanoate
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

N(alpha),N(alpha),N(alpha)-trimethyl-L-histidinium(1+) is a quaternary ammonium ion obtained by the protonation of the carboxy function of N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine. It is a conjugate acid of a N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine.

Histidine-betaine Basic Attributes

Molecular Weight：

198.24 g/mol

Exact Mass：

198.124251762 g/mol

Characteristics

PSA：

66 Å²

Computed Properties

Molecular Weight:198.24
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:4
Exact Mass:198.124251762
Monoisotopic Mass:198.124251762
Topological Polar Surface Area:66
Heavy Atom Count:14
Formal Charge:1
Complexity:213
Defined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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