CID 134802126

C24H26N2O3S — CID 134802126

IUPAC—
SMILESCOc1ccccc1-c1ccc(CN2CCC(N[S+](=O)([O-])c3ccccc3)C2)cc1
InChIInChI=1S/C24H26N2O3S/c1-29-24-10-6-5-9-23(24)20-13-11-19(12-14-20)17-26-16-15-21(18-26)25-30(27,28)22-7-3-2-4-8-22/h2-14,21H,15-18H2,1H3,(H-,25,27,28)
InChIKeyNCFLZFSTRTZFKJ-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.13
Rot. Bonds7

About CID 134802126

CID 134802126 (PubChem CID 134802126) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol.

Molecular Properties

Compound NameCID 134802126
PubChem CID134802126
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name—
SMILESCOc1ccccc1-c1ccc(CN2CCC(N[S+](=O)([O-])c3ccccc3)C2)cc1
InChIInChI=1S/C24H26N2O3S/c1-29-24-10-6-5-9-23(24)20-13-11-19(12-14-20)17-26-16-15-21(18-26)25-30(27,28)22-7-3-2-4-8-22/h2-14,21H,15-18H2,1H3,(H-,25,27,28)
InChIKeyNCFLZFSTRTZFKJ-UHFFFAOYSA-N
XLogP4.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134802126?
The IUPAC name of CID 134802126 (CID 134802126) is not available.
What is the SMILES notation for CID 134802126?
The canonical SMILES for CID 134802126 is COc1ccccc1-c1ccc(CN2CCC(N[S+](=O)([O-])c3ccccc3)C2)cc1.
What is the InChIKey of CID 134802126?
The InChIKey is NCFLZFSTRTZFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-29-24-10-6-5-9-23(24)20-13-11-19(12-14-20)17-26-16-15-21(18-26)25-30(27,28)22-7-3-2-4-8-22/h2-14,21H,15-18H2,1H3,(H-,25,27,28).
What are the key properties of CID 134802126?
CID 134802126 has a molecular weight of 422.55 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134802126 is sourced from PubChem (CID 134802126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).