CID 46925904

C24H24N2O6S2 — CID 46925904

IUPAC—
SMILESO=[S+]([O-])(c1ccc(-c2ccccc2)cc1)N1CCN([S+](=O)([O-])c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C24H24N2O6S2/c27-33(28,21-8-6-20(7-9-21)19-4-2-1-3-5-19)25-12-14-26(15-13-25)34(29,30)22-10-11-23-24(18-22)32-17-16-31-23/h1-11,18H,12-17H2
InChIKeyKHNKSNDZHCPQEE-UHFFFAOYSA-N
MW500.60 g/mol
LogP3.25
Rot. Bonds5

About CID 46925904

CID 46925904 (PubChem CID 46925904) has the molecular formula C24H24N2O6S2 and a molecular weight of 500.60 g/mol.

Molecular Properties

Compound NameCID 46925904
PubChem CID46925904
Molecular FormulaC24H24N2O6S2
Molecular Weight500.60 g/mol
Exact Mass500.11
IUPAC Name—
SMILESO=[S+]([O-])(c1ccc(-c2ccccc2)cc1)N1CCN([S+](=O)([O-])c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C24H24N2O6S2/c27-33(28,21-8-6-20(7-9-21)19-4-2-1-3-5-19)25-12-14-26(15-13-25)34(29,30)22-10-11-23-24(18-22)32-17-16-31-23/h1-11,18H,12-17H2
InChIKeyKHNKSNDZHCPQEE-UHFFFAOYSA-N
XLogP3.25
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 46925904?
The IUPAC name of CID 46925904 (CID 46925904) is not available.
What is the SMILES notation for CID 46925904?
The canonical SMILES for CID 46925904 is O=[S+]([O-])(c1ccc(-c2ccccc2)cc1)N1CCN([S+](=O)([O-])c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of CID 46925904?
The InChIKey is KHNKSNDZHCPQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6S2/c27-33(28,21-8-6-20(7-9-21)19-4-2-1-3-5-19)25-12-14-26(15-13-25)34(29,30)22-10-11-23-24(18-22)32-17-16-31-23/h1-11,18H,12-17H2.
What are the key properties of CID 46925904?
CID 46925904 has a molecular weight of 500.60 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46925904 is sourced from PubChem (CID 46925904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).