CID 163626927

C19H27N2O4S+ — CID 163626927

IUPAC—
SMILESCOC(=O)C[S+](=O)(O)c1ccc2c(c1)nc(CC(C)(C)C)n2CC1CC1
InChIInChI=1S/C19H26N2O4S/c1-19(2,3)10-17-20-15-9-14(26(23,24)12-18(22)25-4)7-8-16(15)21(17)11-13-5-6-13/h7-9,13H,5-6,10-12H2,1-4H3/p+1
InChIKeyHSURBPRDTNPZES-UHFFFAOYSA-O
MW379.50 g/mol
LogP3.54
Rot. Bonds6

About CID 163626927

CID 163626927 (PubChem CID 163626927) has the molecular formula C19H27N2O4S+ and a molecular weight of 379.50 g/mol.

Molecular Properties

Compound NameCID 163626927
PubChem CID163626927
Molecular FormulaC19H27N2O4S+
Molecular Weight379.50 g/mol
Exact Mass379.17
IUPAC Name—
SMILESCOC(=O)C[S+](=O)(O)c1ccc2c(c1)nc(CC(C)(C)C)n2CC1CC1
InChIInChI=1S/C19H26N2O4S/c1-19(2,3)10-17-20-15-9-14(26(23,24)12-18(22)25-4)7-8-16(15)21(17)11-13-5-6-13/h7-9,13H,5-6,10-12H2,1-4H3/p+1
InChIKeyHSURBPRDTNPZES-UHFFFAOYSA-O
XLogP3.54
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 163626927?
The IUPAC name of CID 163626927 (CID 163626927) is not available.
What is the SMILES notation for CID 163626927?
The canonical SMILES for CID 163626927 is COC(=O)C[S+](=O)(O)c1ccc2c(c1)nc(CC(C)(C)C)n2CC1CC1.
What is the InChIKey of CID 163626927?
The InChIKey is HSURBPRDTNPZES-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26N2O4S/c1-19(2,3)10-17-20-15-9-14(26(23,24)12-18(22)25-4)7-8-16(15)21(17)11-13-5-6-13/h7-9,13H,5-6,10-12H2,1-4H3/p+1.
What are the key properties of CID 163626927?
CID 163626927 has a molecular weight of 379.50 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163626927 is sourced from PubChem (CID 163626927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).