(1-methyl-10-oxo-azacycloheptadec-9-yl) 4-[hydroxy(oxido)amino]benzoate

C24H37N2O5- — CID 21139974

IUPAC(1-methyl-10-oxo-azacycloheptadec-9-yl) 4-[hydroxy(oxido)amino]benzoate
SMILESCN1CCCCCCCC(=O)C(OC(=O)c2ccc(N([O-])O)cc2)CCCCCCC1
InChIInChI=1S/C24H37N2O5/c1-25-18-10-6-2-4-8-12-22(27)23(13-9-5-3-7-11-19-25)31-24(28)20-14-16-21(17-15-20)26(29)30/h14-17,23,29H,2-13,18-19H2,1H3/q-1
InChIKeyJASUKPQRLOQQMV-UHFFFAOYSA-N
MW433.57 g/mol
LogP5.10
Rot. Bonds3

About (1-methyl-10-oxo-azacycloheptadec-9-yl) 4-[hydroxy(oxido)amino]benzoate

(1-methyl-10-oxo-azacycloheptadec-9-yl) 4-[hydroxy(oxido)amino]benzoate (PubChem CID 21139974) has the molecular formula C24H37N2O5- and a molecular weight of 433.57 g/mol. Its IUPAC name is (1-methyl-10-oxo-azacycloheptadec-9-yl) 4-[hydroxy(oxido)amino]benzoate.

Molecular Properties

Compound Name(1-methyl-10-oxo-azacycloheptadec-9-yl) 4-[hydroxy(oxido)amino]benzoate
PubChem CID21139974
Molecular FormulaC24H37N2O5-
Molecular Weight433.57 g/mol
Exact Mass433.27
IUPAC Name(1-methyl-10-oxo-azacycloheptadec-9-yl) 4-[hydroxy(oxido)amino]benzoate
SMILESCN1CCCCCCCC(=O)C(OC(=O)c2ccc(N([O-])O)cc2)CCCCCCC1
InChIInChI=1S/C24H37N2O5/c1-25-18-10-6-2-4-8-12-22(27)23(13-9-5-3-7-11-19-25)31-24(28)20-14-16-21(17-15-20)26(29)30/h14-17,23,29H,2-13,18-19H2,1H3/q-1
InChIKeyJASUKPQRLOQQMV-UHFFFAOYSA-N
XLogP5.10
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1-methyl-10-oxo-azacycloheptadec-9-yl) 4-[hydroxy(oxido)amino]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-methyl-10-oxo-azacycloheptadec-9-yl) 4-[hydroxy(oxido)amino]benzoate?
The IUPAC name of (1-methyl-10-oxo-azacycloheptadec-9-yl) 4-[hydroxy(oxido)amino]benzoate (CID 21139974) is (1-methyl-10-oxo-azacycloheptadec-9-yl) 4-[hydroxy(oxido)amino]benzoate.
What is the SMILES notation for (1-methyl-10-oxo-azacycloheptadec-9-yl) 4-[hydroxy(oxido)amino]benzoate?
The canonical SMILES for (1-methyl-10-oxo-azacycloheptadec-9-yl) 4-[hydroxy(oxido)amino]benzoate is CN1CCCCCCCC(=O)C(OC(=O)c2ccc(N([O-])O)cc2)CCCCCCC1.
What is the InChIKey of (1-methyl-10-oxo-azacycloheptadec-9-yl) 4-[hydroxy(oxido)amino]benzoate?
The InChIKey is JASUKPQRLOQQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N2O5/c1-25-18-10-6-2-4-8-12-22(27)23(13-9-5-3-7-11-19-25)31-24(28)20-14-16-21(17-15-20)26(29)30/h14-17,23,29H,2-13,18-19H2,1H3/q-1.
What are the key properties of (1-methyl-10-oxo-azacycloheptadec-9-yl) 4-[hydroxy(oxido)amino]benzoate?
(1-methyl-10-oxo-azacycloheptadec-9-yl) 4-[hydroxy(oxido)amino]benzoate has a molecular weight of 433.57 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-10-oxo-azacycloheptadec-9-yl) 4-[hydroxy(oxido)amino]benzoate is sourced from PubChem (CID 21139974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).