CID 142270310

C24H26NO3S+ — CID 142270310

IUPAC—
SMILESCc1cccc(N[SH+](=O)c2cc(Oc3c(C)cc(C)c4c3CCC4)ccc2O)c1
InChIInChI=1S/C24H25NO3S/c1-15-6-4-7-18(12-15)25-29(27)23-14-19(10-11-22(23)26)28-24-17(3)13-16(2)20-8-5-9-21(20)24/h4,6-7,10-14,26H,5,8-9H2,1-3H3,(H,25,27)/p+1
InChIKeyXHBQBPUARYQDBA-UHFFFAOYSA-O
MW408.54 g/mol
LogP5.68
Rot. Bonds5

About CID 142270310

CID 142270310 (PubChem CID 142270310) has the molecular formula C24H26NO3S+ and a molecular weight of 408.54 g/mol.

Molecular Properties

Compound NameCID 142270310
PubChem CID142270310
Molecular FormulaC24H26NO3S+
Molecular Weight408.54 g/mol
Exact Mass408.16
IUPAC Name—
SMILESCc1cccc(N[SH+](=O)c2cc(Oc3c(C)cc(C)c4c3CCC4)ccc2O)c1
InChIInChI=1S/C24H25NO3S/c1-15-6-4-7-18(12-15)25-29(27)23-14-19(10-11-22(23)26)28-24-17(3)13-16(2)20-8-5-9-21(20)24/h4,6-7,10-14,26H,5,8-9H2,1-3H3,(H,25,27)/p+1
InChIKeyXHBQBPUARYQDBA-UHFFFAOYSA-O
XLogP5.68
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 142270310?
The IUPAC name of CID 142270310 (CID 142270310) is not available.
What is the SMILES notation for CID 142270310?
The canonical SMILES for CID 142270310 is Cc1cccc(N[SH+](=O)c2cc(Oc3c(C)cc(C)c4c3CCC4)ccc2O)c1.
What is the InChIKey of CID 142270310?
The InChIKey is XHBQBPUARYQDBA-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25NO3S/c1-15-6-4-7-18(12-15)25-29(27)23-14-19(10-11-22(23)26)28-24-17(3)13-16(2)20-8-5-9-21(20)24/h4,6-7,10-14,26H,5,8-9H2,1-3H3,(H,25,27)/p+1.
What are the key properties of CID 142270310?
CID 142270310 has a molecular weight of 408.54 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142270310 is sourced from PubChem (CID 142270310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).