CID 134788973

C20H30N2O2S — CID 134788973

IUPAC—
SMILESC[S+](=O)([O-])N1CC2(CCCN(C3CCCCC3)C2)Cc2ccccc21
InChIInChI=1S/C20H30N2O2S/c1-25(23,24)22-16-20(14-17-8-5-6-11-19(17)22)12-7-13-21(15-20)18-9-3-2-4-10-18/h5-6,8,11,18H,2-4,7,9-10,12-16H2,1H3
InChIKeyLJRQDXFGIIUDMU-UHFFFAOYSA-N
MW362.54 g/mol
LogP3.64
Rot. Bonds2

About CID 134788973

CID 134788973 (PubChem CID 134788973) has the molecular formula C20H30N2O2S and a molecular weight of 362.54 g/mol.

Molecular Properties

Compound NameCID 134788973
PubChem CID134788973
Molecular FormulaC20H30N2O2S
Molecular Weight362.54 g/mol
Exact Mass362.20
IUPAC Name—
SMILESC[S+](=O)([O-])N1CC2(CCCN(C3CCCCC3)C2)Cc2ccccc21
InChIInChI=1S/C20H30N2O2S/c1-25(23,24)22-16-20(14-17-8-5-6-11-19(17)22)12-7-13-21(15-20)18-9-3-2-4-10-18/h5-6,8,11,18H,2-4,7,9-10,12-16H2,1H3
InChIKeyLJRQDXFGIIUDMU-UHFFFAOYSA-N
XLogP3.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 53.64
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 134788973?
The IUPAC name of CID 134788973 (CID 134788973) is not available.
What is the SMILES notation for CID 134788973?
The canonical SMILES for CID 134788973 is C[S+](=O)([O-])N1CC2(CCCN(C3CCCCC3)C2)Cc2ccccc21.
What is the InChIKey of CID 134788973?
The InChIKey is LJRQDXFGIIUDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2S/c1-25(23,24)22-16-20(14-17-8-5-6-11-19(17)22)12-7-13-21(15-20)18-9-3-2-4-10-18/h5-6,8,11,18H,2-4,7,9-10,12-16H2,1H3.
What are the key properties of CID 134788973?
CID 134788973 has a molecular weight of 362.54 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134788973 is sourced from PubChem (CID 134788973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).