CID 134810352

C21H30N2O4S — CID 134810352

IUPAC—
SMILESCC1(C)C(=O)N(Cc2ccccc2)[C@H]2CN(CC3CCOCC3)C[C@@H]2[S+]1(=O)[O-]
InChIInChI=1S/C21H30N2O4S/c1-21(2)20(24)23(13-16-6-4-3-5-7-16)18-14-22(15-19(18)28(21,25)26)12-17-8-10-27-11-9-17/h3-7,17-19H,8-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyVILRIRDOJGPYBQ-OALUTQOASA-N
MW406.55 g/mol
LogP1.92
Rot. Bonds4

About CID 134810352

CID 134810352 (PubChem CID 134810352) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol.

Molecular Properties

Compound NameCID 134810352
PubChem CID134810352
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name—
SMILESCC1(C)C(=O)N(Cc2ccccc2)[C@H]2CN(CC3CCOCC3)C[C@@H]2[S+]1(=O)[O-]
InChIInChI=1S/C21H30N2O4S/c1-21(2)20(24)23(13-16-6-4-3-5-7-16)18-14-22(15-19(18)28(21,25)26)12-17-8-10-27-11-9-17/h3-7,17-19H,8-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyVILRIRDOJGPYBQ-OALUTQOASA-N
XLogP1.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 134810352?
The IUPAC name of CID 134810352 (CID 134810352) is not available.
What is the SMILES notation for CID 134810352?
The canonical SMILES for CID 134810352 is CC1(C)C(=O)N(Cc2ccccc2)[C@H]2CN(CC3CCOCC3)C[C@@H]2[S+]1(=O)[O-].
What is the InChIKey of CID 134810352?
The InChIKey is VILRIRDOJGPYBQ-OALUTQOASA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-21(2)20(24)23(13-16-6-4-3-5-7-16)18-14-22(15-19(18)28(21,25)26)12-17-8-10-27-11-9-17/h3-7,17-19H,8-15H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of CID 134810352?
CID 134810352 has a molecular weight of 406.55 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134810352 is sourced from PubChem (CID 134810352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).