4-N-[6-(5-acetyl-1,3-dioxoisoindol-2-yl)hexyl]-2-N-[6-(methylamino)hexyl]-1-N-(3-trihydroxysilylpropyl)benzene-1,2,4-tricarboxamide;1,6-diisocyanatohexane;bis((1,3-dioxo-2-benzofuran-5-yl) formate);5-formyloxy-2-(3-trihydroxysilylpropylcarbamoyl)benzoic acid;3-trimethoxysilylpropan-1-amine;hydrate

C79H103N9O33Si3 — CID 159455434

IUPAC4-N-[6-(5-acetyl-1,3-dioxoisoindol-2-yl)hexyl]-2-N-[6-(methylamino)hexyl]-1-N-(3-trihydroxysilylpropyl)benzene-1,2,4-tricarboxamide;1,6-diisocyanatohexane;bis((1,3-dioxo-2-benzofuran-5-yl) formate);5-formyloxy-2-(3-trihydroxysilylpropylcarbamoyl)benzoic acid;3-trimethoxysilylpropan-1-amine;hydrate
SMILESCNCCCCCCNC(=O)c1cc(C(=O)NCCCCCCN2C(=O)c3ccc(C(C)=O)cc3C2=O)ccc1C(=O)NCCC[Si](O)(O)O.CO[Si](CCCN)(OC)OC.O.O=C=NCCCCCCN=C=O.O=COc1ccc(C(=O)NCCC[Si](O)(O)O)c(C(=O)O)c1.O=COc1ccc2c(c1)C(=O)OC2=O.O=COc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C35H49N5O9Si.C12H15NO8Si.2C9H4O5.C8H12N2O2.C6H17NO3Si.H2O/c1-24(41)25-12-15-28-30(22-25)35(46)40(34(28)45)20-10-6-5-9-17-37-31(42)26-13-14-27(32(43)39-19-11-21-50(47,48)49)29(23-26)33(44)38-18-8-4-3-7-16-36-2;14-7-21-8-2-3-9(10(6-8)12(16)17)11(15)13-4-1-5-22(18,19)20;2*10-4-13-5-1-2-6-7(3-5)9(12)14-8(6)11;11-7-9-5-3-1-2-4-6-10-8-12;1-8-11(9-2,10-3)6-4-5-7;/h12-15,22-23,36,47-49H,3-11,16-21H2,1-2H3,(H,37,42)(H,38,44)(H,39,43);2-3,6-7,18-20H,1,4-5H2,(H,13,15)(H,16,17);2*1-4H;1-6H2;4-7H2,1-3H3;1H2
InChIKeyHFWJFMKMZDMJNS-UHFFFAOYSA-N
MW1790.98 g/mol
LogP2.65
Rot. Bonds47

About 4-N-[6-(5-acetyl-1,3-dioxoisoindol-2-yl)hexyl]-2-N-[6-(methylamino)hexyl]-1-N-(3-trihydroxysilylpropyl)benzene-1,2,4-tricarboxamide;1,6-diisocyanatohexane;bis((1,3-dioxo-2-benzofuran-5-yl) formate);5-formyloxy-2-(3-trihydroxysilylpropylcarbamoyl)benzoic acid;3-trimethoxysilylpropan-1-amine;hydrate

4-N-[6-(5-acetyl-1,3-dioxoisoindol-2-yl)hexyl]-2-N-[6-(methylamino)hexyl]-1-N-(3-trihydroxysilylpropyl)benzene-1,2,4-tricarboxamide;1,6-diisocyanatohexane;bis((1,3-dioxo-2-benzofuran-5-yl) formate);5-formyloxy-2-(3-trihydroxysilylpropylcarbamoyl)benzoic acid;3-trimethoxysilylpropan-1-amine;hydrate (PubChem CID 159455434) has the molecular formula C79H103N9O33Si3 and a molecular weight of 1790.98 g/mol. Its IUPAC name is 4-N-[6-(5-acetyl-1,3-dioxoisoindol-2-yl)hexyl]-2-N-[6-(methylamino)hexyl]-1-N-(3-trihydroxysilylpropyl)benzene-1,2,4-tricarboxamide;1,6-diisocyanatohexane;bis((1,3-dioxo-2-benzofuran-5-yl) formate);5-formyloxy-2-(3-trihydroxysilylpropylcarbamoyl)benzoic acid;3-trimethoxysilylpropan-1-amine;hydrate.

Molecular Properties

Compound Name4-N-[6-(5-acetyl-1,3-dioxoisoindol-2-yl)hexyl]-2-N-[6-(methylamino)hexyl]-1-N-(3-trihydroxysilylpropyl)benzene-1,2,4-tricarboxamide;1,6-diisocyanatohexane;bis((1,3-dioxo-2-benzofuran-5-yl) formate);5-formyloxy-2-(3-trihydroxysilylpropylcarbamoyl)benzoic acid;3-trimethoxysilylpropan-1-amine;hydrate
PubChem CID159455434
Molecular FormulaC79H103N9O33Si3
Molecular Weight1790.98 g/mol
Exact Mass1789.60
IUPAC Name4-N-[6-(5-acetyl-1,3-dioxoisoindol-2-yl)hexyl]-2-N-[6-(methylamino)hexyl]-1-N-(3-trihydroxysilylpropyl)benzene-1,2,4-tricarboxamide;1,6-diisocyanatohexane;bis((1,3-dioxo-2-benzofuran-5-yl) formate);5-formyloxy-2-(3-trihydroxysilylpropylcarbamoyl)benzoic acid;3-trimethoxysilylpropan-1-amine;hydrate
SMILESCNCCCCCCNC(=O)c1cc(C(=O)NCCCCCCN2C(=O)c3ccc(C(C)=O)cc3C2=O)ccc1C(=O)NCCC[Si](O)(O)O.CO[Si](CCCN)(OC)OC.O.O=C=NCCCCCCN=C=O.O=COc1ccc(C(=O)NCCC[Si](O)(O)O)c(C(=O)O)c1.O=COc1ccc2c(c1)C(=O)OC2=O.O=COc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C35H49N5O9Si.C12H15NO8Si.2C9H4O5.C8H12N2O2.C6H17NO3Si.H2O/c1-24(41)25-12-15-28-30(22-25)35(46)40(34(28)45)20-10-6-5-9-17-37-31(42)26-13-14-27(32(43)39-19-11-21-50(47,48)49)29(23-26)33(44)38-18-8-4-3-7-16-36-2;14-7-21-8-2-3-9(10(6-8)12(16)17)11(15)13-4-1-5-22(18,19)20;2*10-4-13-5-1-2-6-7(3-5)9(12)14-8(6)11;11-7-9-5-3-1-2-4-6-10-8-12;1-8-11(9-2,10-3)6-4-5-7;/h12-15,22-23,36,47-49H,3-11,16-21H2,1-2H3,(H,37,42)(H,38,44)(H,39,43);2-3,6-7,18-20H,1,4-5H2,(H,13,15)(H,16,17);2*1-4H;1-6H2;4-7H2,1-3H3;1H2
InChIKeyHFWJFMKMZDMJNS-UHFFFAOYSA-N
XLogP2.65
TPSA651.27 Ų
H-Bond Donors13
H-Bond Acceptors35
Rotatable Bonds47
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001790.98
LogP ≤ 52.65
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-N-[6-(5-acetyl-1,3-dioxoisoindol-2-yl)hexyl]-2-N-[6-(methylamino)hexyl]-1-N-(3-trihydroxysilylpropyl)benzene-1,2,4-tricarboxamide;1,6-diisocyanatohexane;bis((1,3-dioxo-2-benzofuran-5-yl) formate);5-formyloxy-2-(3-trihydroxysilylpropylcarbamoyl)benzoic acid;3-trimethoxysilylpropan-1-amine;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[6-(5-acetyl-1,3-dioxoisoindol-2-yl)hexyl]-2-N-[6-(methylamino)hexyl]-1-N-(3-trihydroxysilylpropyl)benzene-1,2,4-tricarboxamide;1,6-diisocyanatohexane;bis((1,3-dioxo-2-benzofuran-5-yl) formate);5-formyloxy-2-(3-trihydroxysilylpropylcarbamoyl)benzoic acid;3-trimethoxysilylpropan-1-amine;hydrate?
The IUPAC name of 4-N-[6-(5-acetyl-1,3-dioxoisoindol-2-yl)hexyl]-2-N-[6-(methylamino)hexyl]-1-N-(3-trihydroxysilylpropyl)benzene-1,2,4-tricarboxamide;1,6-diisocyanatohexane;bis((1,3-dioxo-2-benzofuran-5-yl) formate);5-formyloxy-2-(3-trihydroxysilylpropylcarbamoyl)benzoic acid;3-trimethoxysilylpropan-1-amine;hydrate (CID 159455434) is 4-N-[6-(5-acetyl-1,3-dioxoisoindol-2-yl)hexyl]-2-N-[6-(methylamino)hexyl]-1-N-(3-trihydroxysilylpropyl)benzene-1,2,4-tricarboxamide;1,6-diisocyanatohexane;bis((1,3-dioxo-2-benzofuran-5-yl) formate);5-formyloxy-2-(3-trihydroxysilylpropylcarbamoyl)benzoic acid;3-trimethoxysilylpropan-1-amine;hydrate.
What is the SMILES notation for 4-N-[6-(5-acetyl-1,3-dioxoisoindol-2-yl)hexyl]-2-N-[6-(methylamino)hexyl]-1-N-(3-trihydroxysilylpropyl)benzene-1,2,4-tricarboxamide;1,6-diisocyanatohexane;bis((1,3-dioxo-2-benzofuran-5-yl) formate);5-formyloxy-2-(3-trihydroxysilylpropylcarbamoyl)benzoic acid;3-trimethoxysilylpropan-1-amine;hydrate?
The canonical SMILES for 4-N-[6-(5-acetyl-1,3-dioxoisoindol-2-yl)hexyl]-2-N-[6-(methylamino)hexyl]-1-N-(3-trihydroxysilylpropyl)benzene-1,2,4-tricarboxamide;1,6-diisocyanatohexane;bis((1,3-dioxo-2-benzofuran-5-yl) formate);5-formyloxy-2-(3-trihydroxysilylpropylcarbamoyl)benzoic acid;3-trimethoxysilylpropan-1-amine;hydrate is CNCCCCCCNC(=O)c1cc(C(=O)NCCCCCCN2C(=O)c3ccc(C(C)=O)cc3C2=O)ccc1C(=O)NCCC[Si](O)(O)O.CO[Si](CCCN)(OC)OC.O.O=C=NCCCCCCN=C=O.O=COc1ccc(C(=O)NCCC[Si](O)(O)O)c(C(=O)O)c1.O=COc1ccc2c(c1)C(=O)OC2=O.O=COc1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 4-N-[6-(5-acetyl-1,3-dioxoisoindol-2-yl)hexyl]-2-N-[6-(methylamino)hexyl]-1-N-(3-trihydroxysilylpropyl)benzene-1,2,4-tricarboxamide;1,6-diisocyanatohexane;bis((1,3-dioxo-2-benzofuran-5-yl) formate);5-formyloxy-2-(3-trihydroxysilylpropylcarbamoyl)benzoic acid;3-trimethoxysilylpropan-1-amine;hydrate?
The InChIKey is HFWJFMKMZDMJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N5O9Si.C12H15NO8Si.2C9H4O5.C8H12N2O2.C6H17NO3Si.H2O/c1-24(41)25-12-15-28-30(22-25)35(46)40(34(28)45)20-10-6-5-9-17-37-31(42)26-13-14-27(32(43)39-19-11-21-50(47,48)49)29(23-26)33(44)38-18-8-4-3-7-16-36-2;14-7-21-8-2-3-9(10(6-8)12(16)17)11(15)13-4-1-5-22(18,19)20;2*10-4-13-5-1-2-6-7(3-5)9(12)14-8(6)11;11-7-9-5-3-1-2-4-6-10-8-12;1-8-11(9-2,10-3)6-4-5-7;/h12-15,22-23,36,47-49H,3-11,16-21H2,1-2H3,(H,37,42)(H,38,44)(H,39,43);2-3,6-7,18-20H,1,4-5H2,(H,13,15)(H,16,17);2*1-4H;1-6H2;4-7H2,1-3H3;1H2.
What are the key properties of 4-N-[6-(5-acetyl-1,3-dioxoisoindol-2-yl)hexyl]-2-N-[6-(methylamino)hexyl]-1-N-(3-trihydroxysilylpropyl)benzene-1,2,4-tricarboxamide;1,6-diisocyanatohexane;bis((1,3-dioxo-2-benzofuran-5-yl) formate);5-formyloxy-2-(3-trihydroxysilylpropylcarbamoyl)benzoic acid;3-trimethoxysilylpropan-1-amine;hydrate?
4-N-[6-(5-acetyl-1,3-dioxoisoindol-2-yl)hexyl]-2-N-[6-(methylamino)hexyl]-1-N-(3-trihydroxysilylpropyl)benzene-1,2,4-tricarboxamide;1,6-diisocyanatohexane;bis((1,3-dioxo-2-benzofuran-5-yl) formate);5-formyloxy-2-(3-trihydroxysilylpropylcarbamoyl)benzoic acid;3-trimethoxysilylpropan-1-amine;hydrate has a molecular weight of 1790.98 g/mol, XLogP of 2.65, 47 rotatable bonds, 13 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[6-(5-acetyl-1,3-dioxoisoindol-2-yl)hexyl]-2-N-[6-(methylamino)hexyl]-1-N-(3-trihydroxysilylpropyl)benzene-1,2,4-tricarboxamide;1,6-diisocyanatohexane;bis((1,3-dioxo-2-benzofuran-5-yl) formate);5-formyloxy-2-(3-trihydroxysilylpropylcarbamoyl)benzoic acid;3-trimethoxysilylpropan-1-amine;hydrate is sourced from PubChem (CID 159455434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).