N,N-dimethylaniline;4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid

C26H40N2O7Si — CID 175092573

IUPACN,N-dimethylaniline;4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid
SMILESCCO[Si](CCCNC(=O)OCc1ccc(C(=O)O)cc1)(OCC)OCC.CN(C)c1ccccc1
InChIInChI=1S/C18H29NO7Si.C8H11N/c1-4-24-27(25-5-2,26-6-3)13-7-12-19-18(22)23-14-15-8-10-16(11-9-15)17(20)21;1-9(2)8-6-4-3-5-7-8/h8-11H,4-7,12-14H2,1-3H3,(H,19,22)(H,20,21);3-7H,1-2H3
InChIKeyQINPLCSKZYEFQY-UHFFFAOYSA-N
MW520.70 g/mol
LogP4.80
Rot. Bonds14

About N,N-dimethylaniline;4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid

N,N-dimethylaniline;4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid (PubChem CID 175092573) has the molecular formula C26H40N2O7Si and a molecular weight of 520.70 g/mol. Its IUPAC name is N,N-dimethylaniline;4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid.

Molecular Properties

Compound NameN,N-dimethylaniline;4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid
PubChem CID175092573
Molecular FormulaC26H40N2O7Si
Molecular Weight520.70 g/mol
Exact Mass520.26
IUPAC NameN,N-dimethylaniline;4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid
SMILESCCO[Si](CCCNC(=O)OCc1ccc(C(=O)O)cc1)(OCC)OCC.CN(C)c1ccccc1
InChIInChI=1S/C18H29NO7Si.C8H11N/c1-4-24-27(25-5-2,26-6-3)13-7-12-19-18(22)23-14-15-8-10-16(11-9-15)17(20)21;1-9(2)8-6-4-3-5-7-8/h8-11H,4-7,12-14H2,1-3H3,(H,19,22)(H,20,21);3-7H,1-2H3
InChIKeyQINPLCSKZYEFQY-UHFFFAOYSA-N
XLogP4.80
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.70
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid
CID 141473259
[4-(N-phenylanilino)phenyl]methyl N-(3-triethoxysilylpropyl)carbamate
CID 20771518
[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl N-(3-triethoxysilylpropyl)carbamate
CID 59065485
tert-butyl [4-(3-triethoxysilylpropylcarbamoyloxymethyl)phenyl] carbonate
CID 58871421
3-[3-(N-[3-[3-(3-triethoxysilylpropylcarbamoyloxy)propyl]phenyl]anilino)phenyl]propyl N-(3-triethoxysilylpropyl)carbamate
CID 21136797
4-[[4-(dimethylamino)phenyl]diazenyl]-N-(3-triethoxysilylpropyl)benzamide
CID 91272770
1-ethyl-1-phenyl-3-(3-triethoxysilylpropyl)urea
CID 91387423
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[3-(diethylamino)propyl]carbamate
CID 127503567
4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]butylcarbamic acid
CID 91603559

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylaniline;4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid?
The IUPAC name of N,N-dimethylaniline;4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid (CID 175092573) is N,N-dimethylaniline;4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid.
What is the SMILES notation for N,N-dimethylaniline;4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid?
The canonical SMILES for N,N-dimethylaniline;4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid is CCO[Si](CCCNC(=O)OCc1ccc(C(=O)O)cc1)(OCC)OCC.CN(C)c1ccccc1.
What is the InChIKey of N,N-dimethylaniline;4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid?
The InChIKey is QINPLCSKZYEFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO7Si.C8H11N/c1-4-24-27(25-5-2,26-6-3)13-7-12-19-18(22)23-14-15-8-10-16(11-9-15)17(20)21;1-9(2)8-6-4-3-5-7-8/h8-11H,4-7,12-14H2,1-3H3,(H,19,22)(H,20,21);3-7H,1-2H3.
What are the key properties of N,N-dimethylaniline;4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid?
N,N-dimethylaniline;4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid has a molecular weight of 520.70 g/mol, XLogP of 4.80, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylaniline;4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid is sourced from PubChem (CID 175092573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).