sodium;3,5-diamino-2,4,6-trimethylbenzenesulfonic acid;hydride

C9H15N2NaO3S — CID 173129070

IUPACsodium;3,5-diamino-2,4,6-trimethylbenzenesulfonic acid;hydride
SMILESCc1c(N)c(C)c(S(=O)(=O)O)c(C)c1N.[H-].[Na+]
InChIInChI=1S/C9H14N2O3S.Na.H/c1-4-7(10)5(2)9(15(12,13)14)6(3)8(4)11;;/h10-11H2,1-3H3,(H,12,13,14);;/q;+1;-1
InChIKeyUZQFFHNVDDKWRK-UHFFFAOYSA-N
MW254.29 g/mol
LogP-1.86
Rot. Bonds1

About sodium;3,5-diamino-2,4,6-trimethylbenzenesulfonic acid;hydride

sodium;3,5-diamino-2,4,6-trimethylbenzenesulfonic acid;hydride (PubChem CID 173129070) has the molecular formula C9H15N2NaO3S and a molecular weight of 254.29 g/mol. Its IUPAC name is sodium;3,5-diamino-2,4,6-trimethylbenzenesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;3,5-diamino-2,4,6-trimethylbenzenesulfonic acid;hydride
PubChem CID173129070
Molecular FormulaC9H15N2NaO3S
Molecular Weight254.29 g/mol
Exact Mass254.07
IUPAC Namesodium;3,5-diamino-2,4,6-trimethylbenzenesulfonic acid;hydride
SMILESCc1c(N)c(C)c(S(=O)(=O)O)c(C)c1N.[H-].[Na+]
InChIInChI=1S/C9H14N2O3S.Na.H/c1-4-7(10)5(2)9(15(12,13)14)6(3)8(4)11;;/h10-11H2,1-3H3,(H,12,13,14);;/q;+1;-1
InChIKeyUZQFFHNVDDKWRK-UHFFFAOYSA-N
XLogP-1.86
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-methylbenzene-1,2-disulfonic acid
CID 57282558
4-(aminomethyl)-2,3,5,6-tetramethylbenzenesulfonic acid
CID 59728701
1-(3,5-diamino-2,4,6-trimethylphenyl)-1-hydroxyethanesulfonamide
CID 161180441
4-amino-2,3,5-trimethylbenzenesulfonic acid
CID 23146132
2,4,6-trimethylbenzene-1,3-disulfonic acid
CID 14040846
2,6-dimethyl-3-sulfamoylbenzenesulfonic acid
CID 174875522
3-amino-5-[4-[[4-(3-amino-N,2,4,6-tetramethyl-5-sulfoanilino)phenyl]-(2-sulfophenyl)methyl]-N-methylanilino]-2,4,6-trimethylbenzenesulfonic acid
CID 129024909
2-amino-4-methyl-5-[(2-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid
CID 172851952
3,6-diamino-2,4-dihydroxybenzenesulfonic acid
CID 170458398
2,3-diamino-5-methylbenzenesulfonic acid
CID 140869924
4-hydroxy-2-methylbenzene-1,3-disulfonic acid
CID 19033611
4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylic acid;phosphane
CID 172801649

Frequently Asked Questions

What is the IUPAC name of sodium;3,5-diamino-2,4,6-trimethylbenzenesulfonic acid;hydride?
The IUPAC name of sodium;3,5-diamino-2,4,6-trimethylbenzenesulfonic acid;hydride (CID 173129070) is sodium;3,5-diamino-2,4,6-trimethylbenzenesulfonic acid;hydride.
What is the SMILES notation for sodium;3,5-diamino-2,4,6-trimethylbenzenesulfonic acid;hydride?
The canonical SMILES for sodium;3,5-diamino-2,4,6-trimethylbenzenesulfonic acid;hydride is Cc1c(N)c(C)c(S(=O)(=O)O)c(C)c1N.[H-].[Na+].
What is the InChIKey of sodium;3,5-diamino-2,4,6-trimethylbenzenesulfonic acid;hydride?
The InChIKey is UZQFFHNVDDKWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S.Na.H/c1-4-7(10)5(2)9(15(12,13)14)6(3)8(4)11;;/h10-11H2,1-3H3,(H,12,13,14);;/q;+1;-1.
What are the key properties of sodium;3,5-diamino-2,4,6-trimethylbenzenesulfonic acid;hydride?
sodium;3,5-diamino-2,4,6-trimethylbenzenesulfonic acid;hydride has a molecular weight of 254.29 g/mol, XLogP of -1.86, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3,5-diamino-2,4,6-trimethylbenzenesulfonic acid;hydride is sourced from PubChem (CID 173129070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).