CID 134809888

C21H30N2O4S — CID 134809888

IUPAC—
SMILESCC1(C)C(=O)N(CC2CCOCC2)[C@H]2CN(Cc3ccccc3)C[C@@H]2[S+]1(=O)[O-]
InChIInChI=1S/C21H30N2O4S/c1-21(2)20(24)23(13-17-8-10-27-11-9-17)18-14-22(15-19(18)28(21,25)26)12-16-6-4-3-5-7-16/h3-7,17-19H,8-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyUCBCUEZDZYUQHZ-OALUTQOASA-N
MW406.55 g/mol
LogP1.92
Rot. Bonds4

About CID 134809888

CID 134809888 (PubChem CID 134809888) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol.

Molecular Properties

Compound NameCID 134809888
PubChem CID134809888
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name—
SMILESCC1(C)C(=O)N(CC2CCOCC2)[C@H]2CN(Cc3ccccc3)C[C@@H]2[S+]1(=O)[O-]
InChIInChI=1S/C21H30N2O4S/c1-21(2)20(24)23(13-17-8-10-27-11-9-17)18-14-22(15-19(18)28(21,25)26)12-16-6-4-3-5-7-16/h3-7,17-19H,8-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyUCBCUEZDZYUQHZ-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 134809888?
The IUPAC name of CID 134809888 (CID 134809888) is not available.
What is the SMILES notation for CID 134809888?
The canonical SMILES for CID 134809888 is CC1(C)C(=O)N(CC2CCOCC2)[C@H]2CN(Cc3ccccc3)C[C@@H]2[S+]1(=O)[O-].
What is the InChIKey of CID 134809888?
The InChIKey is UCBCUEZDZYUQHZ-OALUTQOASA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-21(2)20(24)23(13-17-8-10-27-11-9-17)18-14-22(15-19(18)28(21,25)26)12-16-6-4-3-5-7-16/h3-7,17-19H,8-15H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of CID 134809888?
CID 134809888 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 134809888 is sourced from PubChem (CID 134809888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).