CID 134787401

C21H32N2O2S — CID 134787401

IUPAC—
SMILESC[S+](=O)([O-])N1CC2(CCCN(CC3CCCCC3)C2)Cc2ccccc21
InChIInChI=1S/C21H32N2O2S/c1-26(24,25)23-17-21(14-19-10-5-6-11-20(19)23)12-7-13-22(16-21)15-18-8-3-2-4-9-18/h5-6,10-11,18H,2-4,7-9,12-17H2,1H3
InChIKeyVPJFYZRGRXLFQS-UHFFFAOYSA-N
MW376.57 g/mol
LogP3.89
Rot. Bonds3

About CID 134787401

CID 134787401 (PubChem CID 134787401) has the molecular formula C21H32N2O2S and a molecular weight of 376.57 g/mol.

Molecular Properties

Compound NameCID 134787401
PubChem CID134787401
Molecular FormulaC21H32N2O2S
Molecular Weight376.57 g/mol
Exact Mass376.22
IUPAC Name—
SMILESC[S+](=O)([O-])N1CC2(CCCN(CC3CCCCC3)C2)Cc2ccccc21
InChIInChI=1S/C21H32N2O2S/c1-26(24,25)23-17-21(14-19-10-5-6-11-20(19)23)12-7-13-22(16-21)15-18-8-3-2-4-9-18/h5-6,10-11,18H,2-4,7-9,12-17H2,1H3
InChIKeyVPJFYZRGRXLFQS-UHFFFAOYSA-N
XLogP3.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 53.89
H-Bond Donors ≤ 50
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 134787401?
The IUPAC name of CID 134787401 (CID 134787401) is not available.
What is the SMILES notation for CID 134787401?
The canonical SMILES for CID 134787401 is C[S+](=O)([O-])N1CC2(CCCN(CC3CCCCC3)C2)Cc2ccccc21.
What is the InChIKey of CID 134787401?
The InChIKey is VPJFYZRGRXLFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2S/c1-26(24,25)23-17-21(14-19-10-5-6-11-20(19)23)12-7-13-22(16-21)15-18-8-3-2-4-9-18/h5-6,10-11,18H,2-4,7-9,12-17H2,1H3.
What are the key properties of CID 134787401?
CID 134787401 has a molecular weight of 376.57 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134787401 is sourced from PubChem (CID 134787401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).