CID 134806720

C24H31N5O4S — CID 134806720

IUPAC—
SMILESCOc1ncccc1-c1cc2c(ccn2CC2CCN([S+](C)(=O)[O-])CC2)c(N2CCOCC2)n1
InChIInChI=1S/C24H31N5O4S/c1-32-24-19(4-3-8-25-24)21-16-22-20(23(26-21)27-12-14-33-15-13-27)7-9-28(22)17-18-5-10-29(11-6-18)34(2,30)31/h3-4,7-9,16,18H,5-6,10-15,17H2,1-2H3
InChIKeyCEHCCBWWJKFPBM-UHFFFAOYSA-N
MW485.61 g/mol
LogP2.83
Rot. Bonds6

About CID 134806720

CID 134806720 (PubChem CID 134806720) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol.

Molecular Properties

Compound NameCID 134806720
PubChem CID134806720
Molecular FormulaC24H31N5O4S
Molecular Weight485.61 g/mol
Exact Mass485.21
IUPAC Name—
SMILESCOc1ncccc1-c1cc2c(ccn2CC2CCN([S+](C)(=O)[O-])CC2)c(N2CCOCC2)n1
InChIInChI=1S/C24H31N5O4S/c1-32-24-19(4-3-8-25-24)21-16-22-20(23(26-21)27-12-14-33-15-13-27)7-9-28(22)17-18-5-10-29(11-6-18)34(2,30)31/h3-4,7-9,16,18H,5-6,10-15,17H2,1-2H3
InChIKeyCEHCCBWWJKFPBM-UHFFFAOYSA-N
XLogP2.83
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134806720?
The IUPAC name of CID 134806720 (CID 134806720) is not available.
What is the SMILES notation for CID 134806720?
The canonical SMILES for CID 134806720 is COc1ncccc1-c1cc2c(ccn2CC2CCN([S+](C)(=O)[O-])CC2)c(N2CCOCC2)n1.
What is the InChIKey of CID 134806720?
The InChIKey is CEHCCBWWJKFPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4S/c1-32-24-19(4-3-8-25-24)21-16-22-20(23(26-21)27-12-14-33-15-13-27)7-9-28(22)17-18-5-10-29(11-6-18)34(2,30)31/h3-4,7-9,16,18H,5-6,10-15,17H2,1-2H3.
What are the key properties of CID 134806720?
CID 134806720 has a molecular weight of 485.61 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134806720 is sourced from PubChem (CID 134806720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).