benzoic acid;benzyl-(2-hydroxydodecyl)-dimethylazanium;benzoate

C196H187NO51 — CID 173277350

IUPACbenzoic acid;benzyl-(2-hydroxydodecyl)-dimethylazanium;benzoate
SMILESCCCCCCCCCCC(O)C[N+](C)(C)Cc1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/C21H38NO.25C7H6O2/c1-4-5-6-7-8-9-10-14-17-21(23)19-22(2,3)18-20-15-12-11-13-16-20;25*8-7(9)6-4-2-1-3-5-6/h11-13,15-16,21,23H,4-10,14,17-19H2,1-3H3;25*1-5H,(H,8,9)/q+1;;;;;;;;;;;;;;;;;;;;;;;;;/p-1
InChIKeyYPRXRKJUAKYTAX-UHFFFAOYSA-M
MW3372.61 g/mol
LogP38.44
Rot. Bonds38

About benzoic acid;benzyl-(2-hydroxydodecyl)-dimethylazanium;benzoate

benzoic acid;benzyl-(2-hydroxydodecyl)-dimethylazanium;benzoate (PubChem CID 173277350) has the molecular formula C196H187NO51 and a molecular weight of 3372.61 g/mol. Its IUPAC name is benzoic acid;benzyl-(2-hydroxydodecyl)-dimethylazanium;benzoate.

Molecular Properties

Compound Namebenzoic acid;benzyl-(2-hydroxydodecyl)-dimethylazanium;benzoate
PubChem CID173277350
Molecular FormulaC196H187NO51
Molecular Weight3372.61 g/mol
Exact Mass3370.21
IUPAC Namebenzoic acid;benzyl-(2-hydroxydodecyl)-dimethylazanium;benzoate
SMILESCCCCCCCCCCC(O)C[N+](C)(C)Cc1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/C21H38NO.25C7H6O2/c1-4-5-6-7-8-9-10-14-17-21(23)19-22(2,3)18-20-15-12-11-13-16-20;25*8-7(9)6-4-2-1-3-5-6/h11-13,15-16,21,23H,4-10,14,17-19H2,1-3H3;25*1-5H,(H,8,9)/q+1;;;;;;;;;;;;;;;;;;;;;;;;;/p-1
InChIKeyYPRXRKJUAKYTAX-UHFFFAOYSA-M
XLogP38.44
TPSA955.56 Ų
H-Bond Donors25
H-Bond Acceptors27
Rotatable Bonds38
Heavy Atoms248
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003372.61
LogP ≤ 538.44
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1027

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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Frequently Asked Questions

What is the IUPAC name of benzoic acid;benzyl-(2-hydroxydodecyl)-dimethylazanium;benzoate?
The IUPAC name of benzoic acid;benzyl-(2-hydroxydodecyl)-dimethylazanium;benzoate (CID 173277350) is benzoic acid;benzyl-(2-hydroxydodecyl)-dimethylazanium;benzoate.
What is the SMILES notation for benzoic acid;benzyl-(2-hydroxydodecyl)-dimethylazanium;benzoate?
The canonical SMILES for benzoic acid;benzyl-(2-hydroxydodecyl)-dimethylazanium;benzoate is CCCCCCCCCCC(O)C[N+](C)(C)Cc1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C([O-])c1ccccc1.
What is the InChIKey of benzoic acid;benzyl-(2-hydroxydodecyl)-dimethylazanium;benzoate?
The InChIKey is YPRXRKJUAKYTAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38NO.25C7H6O2/c1-4-5-6-7-8-9-10-14-17-21(23)19-22(2,3)18-20-15-12-11-13-16-20;25*8-7(9)6-4-2-1-3-5-6/h11-13,15-16,21,23H,4-10,14,17-19H2,1-3H3;25*1-5H,(H,8,9)/q+1;;;;;;;;;;;;;;;;;;;;;;;;;/p-1.
What are the key properties of benzoic acid;benzyl-(2-hydroxydodecyl)-dimethylazanium;benzoate?
benzoic acid;benzyl-(2-hydroxydodecyl)-dimethylazanium;benzoate has a molecular weight of 3372.61 g/mol, XLogP of 38.44, 38 rotatable bonds, 25 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;benzyl-(2-hydroxydodecyl)-dimethylazanium;benzoate is sourced from PubChem (CID 173277350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).