4-azidobenzoic acid;4-azido-N-(3-trimethoxysilylpropyl)benzamide;methanol;3-trimethoxysilylpropan-1-amine

C32H66N8O15Si2 — CID 162180891

IUPAC4-azidobenzoic acid;4-azido-N-(3-trimethoxysilylpropyl)benzamide;methanol;3-trimethoxysilylpropan-1-amine
SMILESCO.CO.CO.CO.CO.CO.CO[Si](CCCN)(OC)OC.CO[Si](CCCNC(=O)c1ccc(N=[N+]=[N-])cc1)(OC)OC.[N-]=[N+]=Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H20N4O4Si.C7H5N3O2.C6H17NO3Si.6CH4O/c1-19-22(20-2,21-3)10-4-9-15-13(18)11-5-7-12(8-6-11)16-17-14;8-10-9-6-3-1-5(2-4-6)7(11)12;1-8-11(9-2,10-3)6-4-5-7;6*1-2/h5-8H,4,9-10H2,1-3H3,(H,15,18);1-4H,(H,11,12);4-7H2,1-3H3;6*2H,1H3
InChIKeyZOZRIQYUPMGVMT-UHFFFAOYSA-N
MW859.09 g/mol
LogP2.82
Rot. Bonds17

About 4-azidobenzoic acid;4-azido-N-(3-trimethoxysilylpropyl)benzamide;methanol;3-trimethoxysilylpropan-1-amine

4-azidobenzoic acid;4-azido-N-(3-trimethoxysilylpropyl)benzamide;methanol;3-trimethoxysilylpropan-1-amine (PubChem CID 162180891) has the molecular formula C32H66N8O15Si2 and a molecular weight of 859.09 g/mol. Its IUPAC name is 4-azidobenzoic acid;4-azido-N-(3-trimethoxysilylpropyl)benzamide;methanol;3-trimethoxysilylpropan-1-amine.

Molecular Properties

Compound Name4-azidobenzoic acid;4-azido-N-(3-trimethoxysilylpropyl)benzamide;methanol;3-trimethoxysilylpropan-1-amine
PubChem CID162180891
Molecular FormulaC32H66N8O15Si2
Molecular Weight859.09 g/mol
Exact Mass858.42
IUPAC Name4-azidobenzoic acid;4-azido-N-(3-trimethoxysilylpropyl)benzamide;methanol;3-trimethoxysilylpropan-1-amine
SMILESCO.CO.CO.CO.CO.CO.CO[Si](CCCN)(OC)OC.CO[Si](CCCNC(=O)c1ccc(N=[N+]=[N-])cc1)(OC)OC.[N-]=[N+]=Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H20N4O4Si.C7H5N3O2.C6H17NO3Si.6CH4O/c1-19-22(20-2,21-3)10-4-9-15-13(18)11-5-7-12(8-6-11)16-17-14;8-10-9-6-3-1-5(2-4-6)7(11)12;1-8-11(9-2,10-3)6-4-5-7;6*1-2/h5-8H,4,9-10H2,1-3H3,(H,15,18);1-4H,(H,11,12);4-7H2,1-3H3;6*2H,1H3
InChIKeyZOZRIQYUPMGVMT-UHFFFAOYSA-N
XLogP2.82
TPSA366.70 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.09
LogP ≤ 52.82
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-azido-2,3,5,6-tetrafluoro-N-(3-trimethoxysilylpropyl)benzamide;4-azido-N-(3-trimethoxysilylpropyl)benzamide;4-benzoyl-N-(3-trimethoxysilylpropyl)benzamide
CID 159843457
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-azidobenzamide
CID 14697250
4-(propan-2-yldiazenyl)-N-(3-trimethoxysilylpropyl)benzamide
CID 123877140
4-benzoyl-N-(3-trimethoxysilylpropyl)benzamide
CID 58554755
4-azido-N-[2-[(2-methoxyacetyl)amino]ethyl]benzamide;4-benzoyl-N-[2-[(2-methoxyacetyl)amino]ethyl]benzamide
CID 162038272
4-[3-(2-methoxyethoxy)propylcarbamoyl]benzoic acid
CID 103790262
4-azido-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 86629801
2-[(4-azidobenzoyl)amino]ethyl-diethyl-methylazanium
CID 10250562
4-azido-N-(2-piperidin-1-ylethyl)benzamide
CID 86629800
methyl 2-[(4-azidobenzoyl)amino]ethanimidate;hydrochloride
CID 3037786
N-(3-aminopropyl)-4-(2-methoxyethoxy)benzamide;hydrochloride
CID 119406862
2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 122616990

Frequently Asked Questions

What is the IUPAC name of 4-azidobenzoic acid;4-azido-N-(3-trimethoxysilylpropyl)benzamide;methanol;3-trimethoxysilylpropan-1-amine?
The IUPAC name of 4-azidobenzoic acid;4-azido-N-(3-trimethoxysilylpropyl)benzamide;methanol;3-trimethoxysilylpropan-1-amine (CID 162180891) is 4-azidobenzoic acid;4-azido-N-(3-trimethoxysilylpropyl)benzamide;methanol;3-trimethoxysilylpropan-1-amine.
What is the SMILES notation for 4-azidobenzoic acid;4-azido-N-(3-trimethoxysilylpropyl)benzamide;methanol;3-trimethoxysilylpropan-1-amine?
The canonical SMILES for 4-azidobenzoic acid;4-azido-N-(3-trimethoxysilylpropyl)benzamide;methanol;3-trimethoxysilylpropan-1-amine is CO.CO.CO.CO.CO.CO.CO[Si](CCCN)(OC)OC.CO[Si](CCCNC(=O)c1ccc(N=[N+]=[N-])cc1)(OC)OC.[N-]=[N+]=Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-azidobenzoic acid;4-azido-N-(3-trimethoxysilylpropyl)benzamide;methanol;3-trimethoxysilylpropan-1-amine?
The InChIKey is ZOZRIQYUPMGVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4Si.C7H5N3O2.C6H17NO3Si.6CH4O/c1-19-22(20-2,21-3)10-4-9-15-13(18)11-5-7-12(8-6-11)16-17-14;8-10-9-6-3-1-5(2-4-6)7(11)12;1-8-11(9-2,10-3)6-4-5-7;6*1-2/h5-8H,4,9-10H2,1-3H3,(H,15,18);1-4H,(H,11,12);4-7H2,1-3H3;6*2H,1H3.
What are the key properties of 4-azidobenzoic acid;4-azido-N-(3-trimethoxysilylpropyl)benzamide;methanol;3-trimethoxysilylpropan-1-amine?
4-azidobenzoic acid;4-azido-N-(3-trimethoxysilylpropyl)benzamide;methanol;3-trimethoxysilylpropan-1-amine has a molecular weight of 859.09 g/mol, XLogP of 2.82, 17 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azidobenzoic acid;4-azido-N-(3-trimethoxysilylpropyl)benzamide;methanol;3-trimethoxysilylpropan-1-amine is sourced from PubChem (CID 162180891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).