CID 178010901

C11H21N3O3S+ — CID 178010901

IUPAC—
SMILESC/C=C/CNC(=O)C1=C[CH][N+](S(C)(=O)=O)=N1.CC.[H][H]
InChIInChI=1S/C9H13N3O3S.C2H6.H2/c1-3-4-6-10-9(13)8-5-7-12(11-8)16(2,14)15;1-2;/h3-5,7H,6H2,1-2H3,(H,10,13);1-2H3;1H/q+1;;/b4-3+;;
InChIKeyHESIUPXKOYXZCW-CZEFNJPISA-N
MW275.37 g/mol
LogP1.43
Rot. Bonds4

About CID 178010901

CID 178010901 (PubChem CID 178010901) has the molecular formula C11H21N3O3S+ and a molecular weight of 275.37 g/mol.

Molecular Properties

Compound NameCID 178010901
PubChem CID178010901
Molecular FormulaC11H21N3O3S+
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name—
SMILESC/C=C/CNC(=O)C1=C[CH][N+](S(C)(=O)=O)=N1.CC.[H][H]
InChIInChI=1S/C9H13N3O3S.C2H6.H2/c1-3-4-6-10-9(13)8-5-7-12(11-8)16(2,14)15;1-2;/h3-5,7H,6H2,1-2H3,(H,10,13);1-2H3;1H/q+1;;/b4-3+;;
InChIKeyHESIUPXKOYXZCW-CZEFNJPISA-N
XLogP1.43
TPSA78.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 178010901?
The IUPAC name of CID 178010901 (CID 178010901) is not available.
What is the SMILES notation for CID 178010901?
The canonical SMILES for CID 178010901 is C/C=C/CNC(=O)C1=C[CH][N+](S(C)(=O)=O)=N1.CC.[H][H].
What is the InChIKey of CID 178010901?
The InChIKey is HESIUPXKOYXZCW-CZEFNJPISA-N. The full InChI is InChI=1S/C9H13N3O3S.C2H6.H2/c1-3-4-6-10-9(13)8-5-7-12(11-8)16(2,14)15;1-2;/h3-5,7H,6H2,1-2H3,(H,10,13);1-2H3;1H/q+1;;/b4-3+;;.
What are the key properties of CID 178010901?
CID 178010901 has a molecular weight of 275.37 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178010901 is sourced from PubChem (CID 178010901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).