benzyl-dodecyl-dimethylazanium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;hydrochloride

C27H46ClNO7 — CID 173296534

IUPACbenzyl-dodecyl-dimethylazanium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;hydrochloride
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.Cl.O=C(O)CC(O)(CC(=O)O)C(=O)[O-]
InChIInChI=1S/C21H38N.C6H8O7.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;7-3(8)1-6(13,5(11)12)2-4(9)10;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H/q+1;;/p-1
InChIKeyBPBMJMVRJXTGET-UHFFFAOYSA-M
MW532.12 g/mol
LogP4.02
Rot. Bonds18

About benzyl-dodecyl-dimethylazanium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;hydrochloride

benzyl-dodecyl-dimethylazanium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;hydrochloride (PubChem CID 173296534) has the molecular formula C27H46ClNO7 and a molecular weight of 532.12 g/mol. Its IUPAC name is benzyl-dodecyl-dimethylazanium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl-dodecyl-dimethylazanium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;hydrochloride
PubChem CID173296534
Molecular FormulaC27H46ClNO7
Molecular Weight532.12 g/mol
Exact Mass531.30
IUPAC Namebenzyl-dodecyl-dimethylazanium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;hydrochloride
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.Cl.O=C(O)CC(O)(CC(=O)O)C(=O)[O-]
InChIInChI=1S/C21H38N.C6H8O7.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;7-3(8)1-6(13,5(11)12)2-4(9)10;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H/q+1;;/p-1
InChIKeyBPBMJMVRJXTGET-UHFFFAOYSA-M
XLogP4.02
TPSA134.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.12
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(benzyl-dodecyl-dimethylazanium);butanedioate
CID 118659054
azane;benzyl-dimethyl-octadecylazanium;hydrochloride
CID 174832079
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
sodium;benzyl-dodecyl-dimethylazanium;benzoate;chloride
CID 174747093
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
N-benzylcarbamate;benzyl-hexadecyl-dimethylazanium
CID 161369723
benzyl-dimethyl-octadecylazanium;sulfuric acid
CID 87837990

Frequently Asked Questions

What is the IUPAC name of benzyl-dodecyl-dimethylazanium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;hydrochloride?
The IUPAC name of benzyl-dodecyl-dimethylazanium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;hydrochloride (CID 173296534) is benzyl-dodecyl-dimethylazanium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;hydrochloride.
What is the SMILES notation for benzyl-dodecyl-dimethylazanium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;hydrochloride?
The canonical SMILES for benzyl-dodecyl-dimethylazanium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;hydrochloride is CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.Cl.O=C(O)CC(O)(CC(=O)O)C(=O)[O-].
What is the InChIKey of benzyl-dodecyl-dimethylazanium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;hydrochloride?
The InChIKey is BPBMJMVRJXTGET-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38N.C6H8O7.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;7-3(8)1-6(13,5(11)12)2-4(9)10;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H/q+1;;/p-1.
What are the key properties of benzyl-dodecyl-dimethylazanium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;hydrochloride?
benzyl-dodecyl-dimethylazanium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;hydrochloride has a molecular weight of 532.12 g/mol, XLogP of 4.02, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dodecyl-dimethylazanium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;hydrochloride is sourced from PubChem (CID 173296534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).