CID 170844637

C8H13N3NaO3S — CID 170844637

IUPAC—
SMILESCN(C)c1ccc([N+]#N)cc1.O=S([O-])O.[H][H].[Na]
InChIInChI=1S/C8H10N3.Na.H2O3S.H2/c1-11(2)8-5-3-7(10-9)4-6-8;;1-4(2)3;/h3-6H,1-2H3;;(H2,1,2,3);1H/q+1;;;/p-1
InChIKeySWSZIIVLRORGSH-UHFFFAOYSA-M
MW254.27 g/mol
LogP1.44
Rot. Bonds1

About CID 170844637

CID 170844637 (PubChem CID 170844637) has the molecular formula C8H13N3NaO3S and a molecular weight of 254.27 g/mol.

Molecular Properties

Compound NameCID 170844637
PubChem CID170844637
Molecular FormulaC8H13N3NaO3S
Molecular Weight254.27 g/mol
Exact Mass254.06
IUPAC Name—
SMILESCN(C)c1ccc([N+]#N)cc1.O=S([O-])O.[H][H].[Na]
InChIInChI=1S/C8H10N3.Na.H2O3S.H2/c1-11(2)8-5-3-7(10-9)4-6-8;;1-4(2)3;/h3-6H,1-2H3;;(H2,1,2,3);1H/q+1;;;/p-1
InChIKeySWSZIIVLRORGSH-UHFFFAOYSA-M
XLogP1.44
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze CID 170844637 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(dimethylamino)benzenediazonium;trifluoromethanesulfonate
CID 22486772
2-diazonio-5-(dimethylamino)benzoate
CID 172813692
4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfinate
CID 18548168
azane;bicyclo[2.2.0]hexa-1,3,5-triene;N,N-dimethylmethanamine;hydrogen sulfite
CID 174631517
4-[4-(dimethylamino)phenyl]-N,N-dimethylaniline;methylsulfinylmethane
CID 157316165
hydrogen sulfate;4-(N-methoxyanilino)benzenediazonium
CID 87981415
lithium 4-(dimethylamino)benzenesulfonate
CID 59248340
4-[diazo-[4-(dimethylamino)phenyl]sulfonylmethyl]sulfonyl-N,N-dimethylaniline
CID 54363150
N-[4-(dimethylamino)phenyl]-N-oxidohydroxylamine
CID 163142986
4-[4-(dimethylamino)phenyl]sulfonylaniline
CID 516668
[amino-[4-(dimethylamino)phenyl]methylidene]azanium
CID 6346842
4-diazoniobenzenesulfonate;hydron
CID 101327124

Frequently Asked Questions

What is the IUPAC name of CID 170844637?
The IUPAC name of CID 170844637 (CID 170844637) is not available.
What is the SMILES notation for CID 170844637?
The canonical SMILES for CID 170844637 is CN(C)c1ccc([N+]#N)cc1.O=S([O-])O.[H][H].[Na].
What is the InChIKey of CID 170844637?
The InChIKey is SWSZIIVLRORGSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10N3.Na.H2O3S.H2/c1-11(2)8-5-3-7(10-9)4-6-8;;1-4(2)3;/h3-6H,1-2H3;;(H2,1,2,3);1H/q+1;;;/p-1.
What are the key properties of CID 170844637?
CID 170844637 has a molecular weight of 254.27 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170844637 is sourced from PubChem (CID 170844637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).