CID 134786271

C19H26N2O6S — CID 134786271

IUPAC—
SMILESCCOC(=O)[C@H]1[C@@H](O)C(=O)N(Cc2ccccc2)C12CCN([S+](C)(=O)[O-])CC2
InChIInChI=1S/C19H26N2O6S/c1-3-27-18(24)15-16(22)17(23)21(13-14-7-5-4-6-8-14)19(15)9-11-20(12-10-19)28(2,25)26/h4-8,15-16,22H,3,9-13H2,1-2H3/t15-,16-/m1/s1
InChIKeyQDIRQZADJUUVSM-HZPDHXFCSA-N
MW410.49 g/mol
LogP0.58
Rot. Bonds5

About CID 134786271

CID 134786271 (PubChem CID 134786271) has the molecular formula C19H26N2O6S and a molecular weight of 410.49 g/mol.

Molecular Properties

Compound NameCID 134786271
PubChem CID134786271
Molecular FormulaC19H26N2O6S
Molecular Weight410.49 g/mol
Exact Mass410.15
IUPAC Name—
SMILESCCOC(=O)[C@H]1[C@@H](O)C(=O)N(Cc2ccccc2)C12CCN([S+](C)(=O)[O-])CC2
InChIInChI=1S/C19H26N2O6S/c1-3-27-18(24)15-16(22)17(23)21(13-14-7-5-4-6-8-14)19(15)9-11-20(12-10-19)28(2,25)26/h4-8,15-16,22H,3,9-13H2,1-2H3/t15-,16-/m1/s1
InChIKeyQDIRQZADJUUVSM-HZPDHXFCSA-N
XLogP0.58
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 50.58
H-Bond Donors ≤ 51
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 134786271?
The IUPAC name of CID 134786271 (CID 134786271) is not available.
What is the SMILES notation for CID 134786271?
The canonical SMILES for CID 134786271 is CCOC(=O)[C@H]1[C@@H](O)C(=O)N(Cc2ccccc2)C12CCN([S+](C)(=O)[O-])CC2.
What is the InChIKey of CID 134786271?
The InChIKey is QDIRQZADJUUVSM-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H26N2O6S/c1-3-27-18(24)15-16(22)17(23)21(13-14-7-5-4-6-8-14)19(15)9-11-20(12-10-19)28(2,25)26/h4-8,15-16,22H,3,9-13H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of CID 134786271?
CID 134786271 has a molecular weight of 410.49 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134786271 is sourced from PubChem (CID 134786271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).