CID 134807010

C25H32N4O4S — CID 134807010

IUPAC—
SMILESCOc1ccccc1-c1cc2c(ccn2CC2CCN([S+](C)(=O)[O-])CC2)c(N2CCOCC2)n1
InChIInChI=1S/C25H32N4O4S/c1-32-24-6-4-3-5-20(24)22-17-23-21(25(26-22)27-13-15-33-16-14-27)9-10-28(23)18-19-7-11-29(12-8-19)34(2,30)31/h3-6,9-10,17,19H,7-8,11-16,18H2,1-2H3
InChIKeyBJIBHKIYBFLEFR-UHFFFAOYSA-N
MW484.62 g/mol
LogP3.44
Rot. Bonds6

About CID 134807010

CID 134807010 (PubChem CID 134807010) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol.

Molecular Properties

Compound NameCID 134807010
PubChem CID134807010
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Name—
SMILESCOc1ccccc1-c1cc2c(ccn2CC2CCN([S+](C)(=O)[O-])CC2)c(N2CCOCC2)n1
InChIInChI=1S/C25H32N4O4S/c1-32-24-6-4-3-5-20(24)22-17-23-21(25(26-22)27-13-15-33-16-14-27)9-10-28(23)18-19-7-11-29(12-8-19)34(2,30)31/h3-6,9-10,17,19H,7-8,11-16,18H2,1-2H3
InChIKeyBJIBHKIYBFLEFR-UHFFFAOYSA-N
XLogP3.44
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 134807010?
The IUPAC name of CID 134807010 (CID 134807010) is not available.
What is the SMILES notation for CID 134807010?
The canonical SMILES for CID 134807010 is COc1ccccc1-c1cc2c(ccn2CC2CCN([S+](C)(=O)[O-])CC2)c(N2CCOCC2)n1.
What is the InChIKey of CID 134807010?
The InChIKey is BJIBHKIYBFLEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-32-24-6-4-3-5-20(24)22-17-23-21(25(26-22)27-13-15-33-16-14-27)9-10-28(23)18-19-7-11-29(12-8-19)34(2,30)31/h3-6,9-10,17,19H,7-8,11-16,18H2,1-2H3.
What are the key properties of CID 134807010?
CID 134807010 has a molecular weight of 484.62 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134807010 is sourced from PubChem (CID 134807010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).