CID 177420589

C26H29N2O4P+ — CID 177420589

IUPAC—
SMILESCC(C)OC(=O)[N]/N=C(\OC(C)C)O[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H29N2O4P/c1-20(2)30-25(29)27-28-26(31-21(3)4)32-33(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-21H,1-4H3/q+1/b28-26+
InChIKeyDPAPVFYXCKUGNW-BYCLXTJYSA-N
MW464.50 g/mol
LogP4.76
Rot. Bonds7

About CID 177420589

CID 177420589 (PubChem CID 177420589) has the molecular formula C26H29N2O4P+ and a molecular weight of 464.50 g/mol.

Molecular Properties

Compound NameCID 177420589
PubChem CID177420589
Molecular FormulaC26H29N2O4P+
Molecular Weight464.50 g/mol
Exact Mass464.19
IUPAC Name—
SMILESCC(C)OC(=O)[N]/N=C(\OC(C)C)O[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H29N2O4P/c1-20(2)30-25(29)27-28-26(31-21(3)4)32-33(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-21H,1-4H3/q+1/b28-26+
InChIKeyDPAPVFYXCKUGNW-BYCLXTJYSA-N
XLogP4.76
TPSA71.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze CID 177420589 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 177420589?
The IUPAC name of CID 177420589 (CID 177420589) is not available.
What is the SMILES notation for CID 177420589?
The canonical SMILES for CID 177420589 is CC(C)OC(=O)[N]/N=C(\OC(C)C)O[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 177420589?
The InChIKey is DPAPVFYXCKUGNW-BYCLXTJYSA-N. The full InChI is InChI=1S/C26H29N2O4P/c1-20(2)30-25(29)27-28-26(31-21(3)4)32-33(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-21H,1-4H3/q+1/b28-26+.
What are the key properties of CID 177420589?
CID 177420589 has a molecular weight of 464.50 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177420589 is sourced from PubChem (CID 177420589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).