2,5-diaminobenzenesulfonate;di(propan-2-yl)azanium

C12H23N3O3S — CID 139769865

IUPAC2,5-diaminobenzenesulfonate;di(propan-2-yl)azanium
SMILESCC(C)[NH2+]C(C)C.Nc1ccc(N)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C6H8N2O3S.C6H15N/c7-4-1-2-5(8)6(3-4)12(9,10)11;1-5(2)7-6(3)4/h1-3H,7-8H2,(H,9,10,11);5-7H,1-4H3
InChIKeyKXZQXPAZRCDDLP-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.12
Rot. Bonds3

About 2,5-diaminobenzenesulfonate;di(propan-2-yl)azanium

2,5-diaminobenzenesulfonate;di(propan-2-yl)azanium (PubChem CID 139769865) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2,5-diaminobenzenesulfonate;di(propan-2-yl)azanium.

Molecular Properties

Compound Name2,5-diaminobenzenesulfonate;di(propan-2-yl)azanium
PubChem CID139769865
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name2,5-diaminobenzenesulfonate;di(propan-2-yl)azanium
SMILESCC(C)[NH2+]C(C)C.Nc1ccc(N)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C6H8N2O3S.C6H15N/c7-4-1-2-5(8)6(3-4)12(9,10)11;1-5(2)7-6(3)4/h1-3H,7-8H2,(H,9,10,11);5-7H,1-4H3
InChIKeyKXZQXPAZRCDDLP-UHFFFAOYSA-N
XLogP0.12
TPSA125.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2,5-diaminobenzenesulfonate;dimethyl(propan-2-yl)azanium
CID 139769858
2,5-diaminobenzenesulfonate;dimethylazanium
CID 139769765
lithium 2,5-diaminobenzenesulfonate
CID 101305300
2,5-diaminobenzenesulfonate;diethyl(methyl)azanium
CID 139769754
2,5-diaminobenzenesulfonate;pentylazanium
CID 139769798
5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(trimethylazanium)
CID 18926785
sodium 2,4-diaminobenzenesulfonate
CID 23678866
aluminum tris(2,4-diaminobenzenesulfonate)
CID 175222789
lithium 2-amino-5-methoxybenzenesulfonate
CID 101304006
4,6-diaminobenzene-1,3-disulfonate;bis(dimethylazanium)
CID 139769877
calcium bis(5-amino-2-chlorobenzenesulfonate)
CID 102504051
sodium 5-amino-2-chlorobenzenesulfonate
CID 102504052

Frequently Asked Questions

What is the IUPAC name of 2,5-diaminobenzenesulfonate;di(propan-2-yl)azanium?
The IUPAC name of 2,5-diaminobenzenesulfonate;di(propan-2-yl)azanium (CID 139769865) is 2,5-diaminobenzenesulfonate;di(propan-2-yl)azanium.
What is the SMILES notation for 2,5-diaminobenzenesulfonate;di(propan-2-yl)azanium?
The canonical SMILES for 2,5-diaminobenzenesulfonate;di(propan-2-yl)azanium is CC(C)[NH2+]C(C)C.Nc1ccc(N)c(S(=O)(=O)[O-])c1.
What is the InChIKey of 2,5-diaminobenzenesulfonate;di(propan-2-yl)azanium?
The InChIKey is KXZQXPAZRCDDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3S.C6H15N/c7-4-1-2-5(8)6(3-4)12(9,10)11;1-5(2)7-6(3)4/h1-3H,7-8H2,(H,9,10,11);5-7H,1-4H3.
What are the key properties of 2,5-diaminobenzenesulfonate;di(propan-2-yl)azanium?
2,5-diaminobenzenesulfonate;di(propan-2-yl)azanium has a molecular weight of 289.40 g/mol, XLogP of 0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diaminobenzenesulfonate;di(propan-2-yl)azanium is sourced from PubChem (CID 139769865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).