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N, N-Dimethyl-histidine

CAT: 0926-FD49360-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-FD49360-01Size:50 mg
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CAS Number
24940-57-6
Synonyms
N, N-Dimethyl-L-His-OH
MDL Number
MFCD01318772
Smiles
CN (C) [C@@H] (CC1=CN=CN1) C (=O) O
Molecular Formula
C8H13N3O2
Molecular Weight
183.21 g/mol
Controlled
No

Chemical Information

N,N-dimethyl-L-histidine

N(alpha),N(alpha)-dimethyl-L-histidine is the Nalpha,Nalpha-dimethyl derivative of L-histidine. It has a role as a fungal metabolite. It is a tautomer of a N(alpha),N(alpha)-dimethyl-L-histidine zwitterion.

CAS Number24940-57-6
PubChem CID440274
IUPAC Name(2S)-2-(dimethylamino)-3-(1H-imidazol-5-yl)propanoic acid
Molecular FormulaC8H13N3O2
Molecular Weight183.21
XLogP-2.3
Topological Polar Surface Area69.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count13
Formal Charge0
Complexity184
SMILES
CN(C)[C@@H](CC1=CN=CN1)C(=O)O
InChI
InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1
InChIKey
IMOBSLOLPCWZKQ-ZETCQYMHSA-N
Chemical Structure
2D Structure
2D structure of N,N-dimethyl-L-histidine
CAS: 24940-57-6
CID: 440274
Formula: C8H13N3O2
MW: 183.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight183.21
XLogP3-2.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass183.100776666
Monoisotopic Mass183.100776666
Topological Polar Surface Area69.2 Ų
Heavy Atom Count13
Formal Charge0
Complexity184
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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