CID 134808244

C23H34N2O4S — CID 134808244

IUPAC—
SMILESCC1(C)C(=O)N(CC2CCOCC2)[C@H]2CN(CCCc3ccccc3)C[C@@H]2[S+]1(=O)[O-]
InChIInChI=1S/C23H34N2O4S/c1-23(2)22(26)25(15-19-10-13-29-14-11-19)20-16-24(17-21(20)30(23,27)28)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,19-21H,6,9-17H2,1-2H3/t20-,21-/m0/s1
InChIKeyCSMMZIWKAORKEZ-SFTDATJTSA-N
MW434.60 g/mol
LogP2.35
Rot. Bonds6

About CID 134808244

CID 134808244 (PubChem CID 134808244) has the molecular formula C23H34N2O4S and a molecular weight of 434.60 g/mol.

Molecular Properties

Compound NameCID 134808244
PubChem CID134808244
Molecular FormulaC23H34N2O4S
Molecular Weight434.60 g/mol
Exact Mass434.22
IUPAC Name—
SMILESCC1(C)C(=O)N(CC2CCOCC2)[C@H]2CN(CCCc3ccccc3)C[C@@H]2[S+]1(=O)[O-]
InChIInChI=1S/C23H34N2O4S/c1-23(2)22(26)25(15-19-10-13-29-14-11-19)20-16-24(17-21(20)30(23,27)28)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,19-21H,6,9-17H2,1-2H3/t20-,21-/m0/s1
InChIKeyCSMMZIWKAORKEZ-SFTDATJTSA-N
XLogP2.35
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 52.35
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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Related Compounds

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CID 23649306
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Frequently Asked Questions

What is the IUPAC name of CID 134808244?
The IUPAC name of CID 134808244 (CID 134808244) is not available.
What is the SMILES notation for CID 134808244?
The canonical SMILES for CID 134808244 is CC1(C)C(=O)N(CC2CCOCC2)[C@H]2CN(CCCc3ccccc3)C[C@@H]2[S+]1(=O)[O-].
What is the InChIKey of CID 134808244?
The InChIKey is CSMMZIWKAORKEZ-SFTDATJTSA-N. The full InChI is InChI=1S/C23H34N2O4S/c1-23(2)22(26)25(15-19-10-13-29-14-11-19)20-16-24(17-21(20)30(23,27)28)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,19-21H,6,9-17H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of CID 134808244?
CID 134808244 has a molecular weight of 434.60 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134808244 is sourced from PubChem (CID 134808244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).