CID 163623911

C24H34N3O6S+ — CID 163623911

IUPAC—
SMILESCOCCN[S+](=O)(O)c1ccc(-c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)cc1
InChIInChI=1S/C24H33N3O6S/c1-18(2)33-24(28)27-13-10-19(11-14-27)17-32-21-6-9-23(25-16-21)20-4-7-22(8-5-20)34(29,30)26-12-15-31-3/h4-9,16,18-19H,10-15,17H2,1-3H3,(H-,26,29,30)/p+1
InChIKeyHQLZYDRTYALFHG-UHFFFAOYSA-O
MW492.62 g/mol
LogP3.87
Rot. Bonds10

About CID 163623911

CID 163623911 (PubChem CID 163623911) has the molecular formula C24H34N3O6S+ and a molecular weight of 492.62 g/mol.

Molecular Properties

Compound NameCID 163623911
PubChem CID163623911
Molecular FormulaC24H34N3O6S+
Molecular Weight492.62 g/mol
Exact Mass492.22
IUPAC Name—
SMILESCOCCN[S+](=O)(O)c1ccc(-c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)cc1
InChIInChI=1S/C24H33N3O6S/c1-18(2)33-24(28)27-13-10-19(11-14-27)17-32-21-6-9-23(25-16-21)20-4-7-22(8-5-20)34(29,30)26-12-15-31-3/h4-9,16,18-19H,10-15,17H2,1-3H3,(H-,26,29,30)/p+1
InChIKeyHQLZYDRTYALFHG-UHFFFAOYSA-O
XLogP3.87
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 163623911?
The IUPAC name of CID 163623911 (CID 163623911) is not available.
What is the SMILES notation for CID 163623911?
The canonical SMILES for CID 163623911 is COCCN[S+](=O)(O)c1ccc(-c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)cc1.
What is the InChIKey of CID 163623911?
The InChIKey is HQLZYDRTYALFHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H33N3O6S/c1-18(2)33-24(28)27-13-10-19(11-14-27)17-32-21-6-9-23(25-16-21)20-4-7-22(8-5-20)34(29,30)26-12-15-31-3/h4-9,16,18-19H,10-15,17H2,1-3H3,(H-,26,29,30)/p+1.
What are the key properties of CID 163623911?
CID 163623911 has a molecular weight of 492.62 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163623911 is sourced from PubChem (CID 163623911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).