2,5-bis[3-[diethoxy(methyl)silyl]propylcarbamoyl]terephthalic acid

C26H44N2O10Si2 — CID 166567624

IUPAC2,5-bis[3-[diethoxy(methyl)silyl]propylcarbamoyl]terephthalic acid
SMILESCCO[Si](C)(CCCNC(=O)c1cc(C(=O)O)c(C(=O)NCCC[Si](C)(OCC)OCC)cc1C(=O)O)OCC
InChIInChI=1S/C26H44N2O10Si2/c1-7-35-39(5,36-8-2)15-11-13-27-23(29)19-17-22(26(33)34)20(18-21(19)25(31)32)24(30)28-14-12-16-40(6,37-9-3)38-10-4/h17-18H,7-16H2,1-6H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
InChIKeyNHSDJCWUSMRHAO-UHFFFAOYSA-N
MW600.81 g/mol
LogP3.61
Rot. Bonds20

About 2,5-bis[3-[diethoxy(methyl)silyl]propylcarbamoyl]terephthalic acid

2,5-bis[3-[diethoxy(methyl)silyl]propylcarbamoyl]terephthalic acid (PubChem CID 166567624) has the molecular formula C26H44N2O10Si2 and a molecular weight of 600.81 g/mol. Its IUPAC name is 2,5-bis[3-[diethoxy(methyl)silyl]propylcarbamoyl]terephthalic acid.

Molecular Properties

Compound Name2,5-bis[3-[diethoxy(methyl)silyl]propylcarbamoyl]terephthalic acid
PubChem CID166567624
Molecular FormulaC26H44N2O10Si2
Molecular Weight600.81 g/mol
Exact Mass600.25
IUPAC Name2,5-bis[3-[diethoxy(methyl)silyl]propylcarbamoyl]terephthalic acid
SMILESCCO[Si](C)(CCCNC(=O)c1cc(C(=O)O)c(C(=O)NCCC[Si](C)(OCC)OCC)cc1C(=O)O)OCC
InChIInChI=1S/C26H44N2O10Si2/c1-7-35-39(5,36-8-2)15-11-13-27-23(29)19-17-22(26(33)34)20(18-21(19)25(31)32)24(30)28-14-12-16-40(6,37-9-3)38-10-4/h17-18H,7-16H2,1-6H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
InChIKeyNHSDJCWUSMRHAO-UHFFFAOYSA-N
XLogP3.61
TPSA169.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.81
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

5-[4-carboxy-3-[3-[diethoxy(methyl)silyl]propylcarbamoyl]phenyl]-2-[3-[diethoxy(methyl)silyl]propylcarbamoyl]benzoic acid
CID 174032252
5-[4-carboxy-3-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoyl]-2-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoic acid
CID 174032254
4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 156689040
4-[4-carboxy-3-(4-triethoxysilylbutylcarbamoyl)phenyl]-2-(4-triethoxysilylbutylcarbamoyl)benzoic acid
CID 158572965
2-[3-[ethoxy(dimethoxy)silyl]propylcarbamoyl]benzoic acid
CID 174032259
5-[4-carboxy-3-(3-trimethoxysilylpropylcarbamoyl)phenyl]-2-(3-trimethoxysilylpropylcarbamoyl)benzoic acid
CID 174032167
2-hydroxy-6-(3-triethoxysilylpropylcarbamoyl)benzoic acid
CID 102404606
ethyl N-[4-[diethoxy(methyl)silyl]butyl]carbamate
CID 22065744
deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide
CID 162027729
5-[(S)-[3-(dihydroxymethyl)-4-(3-triethoxysilylpropylcarbamoyl)phenyl]-hydroxymethyl]-2-[(S)-hydroxy-(3-triethoxysilylpropylamino)methyl]benzoic acid
CID 123489026
4-[4-carboxy-3-[[4-[4-[2-[4-[4-[[2-carboxy-5-[4-carboxy-3-(3-triethoxysilylpropylcarbamoyl)benzoyl]benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoyl]-2-(3-triethoxysilylpropylcarbamoyl)benzoic acid
CID 177464638
5,8-bis(hexylcarbamoyl)naphthalene-1,4-dicarboxylic acid
CID 69296098

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[3-[diethoxy(methyl)silyl]propylcarbamoyl]terephthalic acid?
The IUPAC name of 2,5-bis[3-[diethoxy(methyl)silyl]propylcarbamoyl]terephthalic acid (CID 166567624) is 2,5-bis[3-[diethoxy(methyl)silyl]propylcarbamoyl]terephthalic acid.
What is the SMILES notation for 2,5-bis[3-[diethoxy(methyl)silyl]propylcarbamoyl]terephthalic acid?
The canonical SMILES for 2,5-bis[3-[diethoxy(methyl)silyl]propylcarbamoyl]terephthalic acid is CCO[Si](C)(CCCNC(=O)c1cc(C(=O)O)c(C(=O)NCCC[Si](C)(OCC)OCC)cc1C(=O)O)OCC.
What is the InChIKey of 2,5-bis[3-[diethoxy(methyl)silyl]propylcarbamoyl]terephthalic acid?
The InChIKey is NHSDJCWUSMRHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O10Si2/c1-7-35-39(5,36-8-2)15-11-13-27-23(29)19-17-22(26(33)34)20(18-21(19)25(31)32)24(30)28-14-12-16-40(6,37-9-3)38-10-4/h17-18H,7-16H2,1-6H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34).
What are the key properties of 2,5-bis[3-[diethoxy(methyl)silyl]propylcarbamoyl]terephthalic acid?
2,5-bis[3-[diethoxy(methyl)silyl]propylcarbamoyl]terephthalic acid has a molecular weight of 600.81 g/mol, XLogP of 3.61, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[3-[diethoxy(methyl)silyl]propylcarbamoyl]terephthalic acid is sourced from PubChem (CID 166567624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).