CID 134991106

C26H34AlN2O6- — CID 134991106

IUPAC—
SMILESCOCCO[Al-]1(OCCOC)Oc2ccccc2/C=N/[C@@H]2CCCC[C@H]2/N=C/c2ccccc2O1
InChIInChI=1S/C20H22N2O2.2C3H7O2.Al/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24;2*1-5-3-2-4;/h1-2,5-8,11-14,17-18,23-24H,3-4,9-10H2;2*2-3H2,1H3;/q;2*-1;+3/p-2/b21-13+,22-14+;;;/t17-,18-;;;/m1.../s1
InChIKeyVTNILCPIQHVOLI-FMGIOUEESA-L
MW497.55 g/mol
LogP4.07
Rot. Bonds8

About CID 134991106

CID 134991106 (PubChem CID 134991106) has the molecular formula C26H34AlN2O6- and a molecular weight of 497.55 g/mol.

Molecular Properties

Compound NameCID 134991106
PubChem CID134991106
Molecular FormulaC26H34AlN2O6-
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC Name—
SMILESCOCCO[Al-]1(OCCOC)Oc2ccccc2/C=N/[C@@H]2CCCC[C@H]2/N=C/c2ccccc2O1
InChIInChI=1S/C20H22N2O2.2C3H7O2.Al/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24;2*1-5-3-2-4;/h1-2,5-8,11-14,17-18,23-24H,3-4,9-10H2;2*2-3H2,1H3;/q;2*-1;+3/p-2/b21-13+,22-14+;;;/t17-,18-;;;/m1.../s1
InChIKeyVTNILCPIQHVOLI-FMGIOUEESA-L
XLogP4.07
TPSA80.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 134991106 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 CID 134991106?
The IUPAC name of CID 134991106 (CID 134991106) is not available.
What is the SMILES notation for CID 134991106?
The canonical SMILES for CID 134991106 is COCCO[Al-]1(OCCOC)Oc2ccccc2/C=N/[C@@H]2CCCC[C@H]2/N=C/c2ccccc2O1.
What is the InChIKey of CID 134991106?
The InChIKey is VTNILCPIQHVOLI-FMGIOUEESA-L. The full InChI is InChI=1S/C20H22N2O2.2C3H7O2.Al/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24;2*1-5-3-2-4;/h1-2,5-8,11-14,17-18,23-24H,3-4,9-10H2;2*2-3H2,1H3;/q;2*-1;+3/p-2/b21-13+,22-14+;;;/t17-,18-;;;/m1.../s1.
What are the key properties of CID 134991106?
CID 134991106 has a molecular weight of 497.55 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134991106 is sourced from PubChem (CID 134991106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).