methyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate;tetraphenylboranuide

C33H33BN2O2 — CID 14816794

IUPACmethyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate;tetraphenylboranuide
SMILESCOC(=O)[n+]1ccc(N(C)C)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C9H13N2O2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-10(2)8-4-6-11(7-5-8)9(12)13-3/h1-20H;4-7H,1-3H3/q-1;+1
InChIKeyHZYADFQTCOOPMZ-UHFFFAOYSA-N
MW500.45 g/mol
LogP3.72
Rot. Bonds5

About methyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate;tetraphenylboranuide

methyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate;tetraphenylboranuide (PubChem CID 14816794) has the molecular formula C33H33BN2O2 and a molecular weight of 500.45 g/mol. Its IUPAC name is methyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate;tetraphenylboranuide.

Molecular Properties

Compound Namemethyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate;tetraphenylboranuide
PubChem CID14816794
Molecular FormulaC33H33BN2O2
Molecular Weight500.45 g/mol
Exact Mass500.26
IUPAC Namemethyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate;tetraphenylboranuide
SMILESCOC(=O)[n+]1ccc(N(C)C)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C9H13N2O2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-10(2)8-4-6-11(7-5-8)9(12)13-3/h1-20H;4-7H,1-3H3/q-1;+1
InChIKeyHZYADFQTCOOPMZ-UHFFFAOYSA-N
XLogP3.72
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate;tetraphenylboranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate
CID 10661363
4-(dimethylamino)-N,N-diphenylpyridin-1-ium-1-carboxamide
CID 5230750
1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2-dimethylpropan-1-one
CID 159945790
CID 69241188
CID 69241188
[(2S)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 10354137
[4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methoxyphenyl)methanone
CID 10637436
(4-ethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;tetraphenylboranuide
CID 45052927
[4-(dimethylamino)pyridin-1-ium-1-yl] benzenesulfonate
CID 3351197
4-(dimethylamino)-N-(3-fluorophenyl)-N-phenylpyridin-1-ium-1-carboxamide
CID 66911230
N,N-dimethylaniline;methanol
CID 143205399
[4-(dimethylamino)pyridin-1-ium-1-yl]-naphthalen-1-ylmethanone chloride
CID 10757535
N,N-dimethylaniline
CID 70392672

Frequently Asked Questions

What is the IUPAC name of methyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate;tetraphenylboranuide?
The IUPAC name of methyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate;tetraphenylboranuide (CID 14816794) is methyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate;tetraphenylboranuide.
What is the SMILES notation for methyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate;tetraphenylboranuide?
The canonical SMILES for methyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate;tetraphenylboranuide is COC(=O)[n+]1ccc(N(C)C)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of methyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate;tetraphenylboranuide?
The InChIKey is HZYADFQTCOOPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C9H13N2O2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-10(2)8-4-6-11(7-5-8)9(12)13-3/h1-20H;4-7H,1-3H3/q-1;+1.
What are the key properties of methyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate;tetraphenylboranuide?
methyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate;tetraphenylboranuide has a molecular weight of 500.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate;tetraphenylboranuide is sourced from PubChem (CID 14816794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).