CID 134802880

C26H30N2O2S — CID 134802880

IUPAC—
SMILESCc1ccc([S+](=O)([O-])NC2CCN(Cc3cccc(-c4cccc(C)c4)c3)CC2)cc1
InChIInChI=1S/C26H30N2O2S/c1-20-9-11-26(12-10-20)31(29,30)27-25-13-15-28(16-14-25)19-22-6-4-8-24(18-22)23-7-3-5-21(2)17-23/h3-12,17-18,25H,13-16,19H2,1-2H3,(H-,27,29,30)
InChIKeyLYCYRSNEHXIOLJ-UHFFFAOYSA-N
MW434.61 g/mol
LogP5.13
Rot. Bonds6

About CID 134802880

CID 134802880 (PubChem CID 134802880) has the molecular formula C26H30N2O2S and a molecular weight of 434.61 g/mol.

Molecular Properties

Compound NameCID 134802880
PubChem CID134802880
Molecular FormulaC26H30N2O2S
Molecular Weight434.61 g/mol
Exact Mass434.20
IUPAC Name—
SMILESCc1ccc([S+](=O)([O-])NC2CCN(Cc3cccc(-c4cccc(C)c4)c3)CC2)cc1
InChIInChI=1S/C26H30N2O2S/c1-20-9-11-26(12-10-20)31(29,30)27-25-13-15-28(16-14-25)19-22-6-4-8-24(18-22)23-7-3-5-21(2)17-23/h3-12,17-18,25H,13-16,19H2,1-2H3,(H-,27,29,30)
InChIKeyLYCYRSNEHXIOLJ-UHFFFAOYSA-N
XLogP5.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 134802880?
The IUPAC name of CID 134802880 (CID 134802880) is not available.
What is the SMILES notation for CID 134802880?
The canonical SMILES for CID 134802880 is Cc1ccc([S+](=O)([O-])NC2CCN(Cc3cccc(-c4cccc(C)c4)c3)CC2)cc1.
What is the InChIKey of CID 134802880?
The InChIKey is LYCYRSNEHXIOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2S/c1-20-9-11-26(12-10-20)31(29,30)27-25-13-15-28(16-14-25)19-22-6-4-8-24(18-22)23-7-3-5-21(2)17-23/h3-12,17-18,25H,13-16,19H2,1-2H3,(H-,27,29,30).
What are the key properties of CID 134802880?
CID 134802880 has a molecular weight of 434.61 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134802880 is sourced from PubChem (CID 134802880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).