CID 134790175

C16H25N3O3S — CID 134790175

IUPAC—
SMILESCC(C)(C)CN1CCC2(CC1)CN[S+](=O)([O-])c1cccnc1O2
InChIInChI=1S/C16H25N3O3S/c1-15(2,3)12-19-9-6-16(7-10-19)11-18-23(20,21)13-5-4-8-17-14(13)22-16/h4-5,8H,6-7,9-12H2,1-3H3,(H-,18,20,21)
InChIKeyHUWNDROVCYXPHF-UHFFFAOYSA-N
MW339.46 g/mol
LogP1.85
Rot. Bonds1

About CID 134790175

CID 134790175 (PubChem CID 134790175) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol.

Molecular Properties

Compound NameCID 134790175
PubChem CID134790175
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name—
SMILESCC(C)(C)CN1CCC2(CC1)CN[S+](=O)([O-])c1cccnc1O2
InChIInChI=1S/C16H25N3O3S/c1-15(2,3)12-19-9-6-16(7-10-19)11-18-23(20,21)13-5-4-8-17-14(13)22-16/h4-5,8H,6-7,9-12H2,1-3H3,(H-,18,20,21)
InChIKeyHUWNDROVCYXPHF-UHFFFAOYSA-N
XLogP1.85
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.85
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 134790175?
The IUPAC name of CID 134790175 (CID 134790175) is not available.
What is the SMILES notation for CID 134790175?
The canonical SMILES for CID 134790175 is CC(C)(C)CN1CCC2(CC1)CN[S+](=O)([O-])c1cccnc1O2.
What is the InChIKey of CID 134790175?
The InChIKey is HUWNDROVCYXPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-15(2,3)12-19-9-6-16(7-10-19)11-18-23(20,21)13-5-4-8-17-14(13)22-16/h4-5,8H,6-7,9-12H2,1-3H3,(H-,18,20,21).
What are the key properties of CID 134790175?
CID 134790175 has a molecular weight of 339.46 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134790175 is sourced from PubChem (CID 134790175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).