CID 134809463

C29H32N2O5S — CID 134809463

IUPAC—
SMILESCOc1cc2c(cc1OCc1ccccc1)N([S+](=O)([O-])c1ccc3c(c1)CCO3)CC21CCN(C)CC1
InChIInChI=1S/C29H32N2O5S/c1-30-13-11-29(12-14-30)20-31(37(32,33)23-8-9-26-22(16-23)10-15-35-26)25-18-28(27(34-2)17-24(25)29)36-19-21-6-4-3-5-7-21/h3-9,16-18H,10-15,19-20H2,1-2H3
InChIKeyBRHOKKIZZURENH-UHFFFAOYSA-N
MW520.65 g/mol
LogP4.60
Rot. Bonds6

About CID 134809463

CID 134809463 (PubChem CID 134809463) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol.

Molecular Properties

Compound NameCID 134809463
PubChem CID134809463
Molecular FormulaC29H32N2O5S
Molecular Weight520.65 g/mol
Exact Mass520.20
IUPAC Name—
SMILESCOc1cc2c(cc1OCc1ccccc1)N([S+](=O)([O-])c1ccc3c(c1)CCO3)CC21CCN(C)CC1
InChIInChI=1S/C29H32N2O5S/c1-30-13-11-29(12-14-30)20-31(37(32,33)23-8-9-26-22(16-23)10-15-35-26)25-18-28(27(34-2)17-24(25)29)36-19-21-6-4-3-5-7-21/h3-9,16-18H,10-15,19-20H2,1-2H3
InChIKeyBRHOKKIZZURENH-UHFFFAOYSA-N
XLogP4.60
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 134809463?
The IUPAC name of CID 134809463 (CID 134809463) is not available.
What is the SMILES notation for CID 134809463?
The canonical SMILES for CID 134809463 is COc1cc2c(cc1OCc1ccccc1)N([S+](=O)([O-])c1ccc3c(c1)CCO3)CC21CCN(C)CC1.
What is the InChIKey of CID 134809463?
The InChIKey is BRHOKKIZZURENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-30-13-11-29(12-14-30)20-31(37(32,33)23-8-9-26-22(16-23)10-15-35-26)25-18-28(27(34-2)17-24(25)29)36-19-21-6-4-3-5-7-21/h3-9,16-18H,10-15,19-20H2,1-2H3.
What are the key properties of CID 134809463?
CID 134809463 has a molecular weight of 520.65 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134809463 is sourced from PubChem (CID 134809463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).