2,3-diaminobenzenesulfonate;tripentylazanium

C21H41N3O3S — CID 139707306

IUPAC2,3-diaminobenzenesulfonate;tripentylazanium
SMILESCCCCC[NH+](CCCCC)CCCCC.Nc1cccc(S(=O)(=O)[O-])c1N
InChIInChI=1S/C15H33N.C6H8N2O3S/c1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3;7-4-2-1-3-5(6(4)8)12(9,10)11/h4-15H2,1-3H3;1-3H,7-8H2,(H,9,10,11)
InChIKeyNTGMGPBFZAIZQG-UHFFFAOYSA-N
MW415.64 g/mol
LogP3.20
Rot. Bonds13

About 2,3-diaminobenzenesulfonate;tripentylazanium

2,3-diaminobenzenesulfonate;tripentylazanium (PubChem CID 139707306) has the molecular formula C21H41N3O3S and a molecular weight of 415.64 g/mol. Its IUPAC name is 2,3-diaminobenzenesulfonate;tripentylazanium.

Molecular Properties

Compound Name2,3-diaminobenzenesulfonate;tripentylazanium
PubChem CID139707306
Molecular FormulaC21H41N3O3S
Molecular Weight415.64 g/mol
Exact Mass415.29
IUPAC Name2,3-diaminobenzenesulfonate;tripentylazanium
SMILESCCCCC[NH+](CCCCC)CCCCC.Nc1cccc(S(=O)(=O)[O-])c1N
InChIInChI=1S/C15H33N.C6H8N2O3S/c1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3;7-4-2-1-3-5(6(4)8)12(9,10)11/h4-15H2,1-3H3;1-3H,7-8H2,(H,9,10,11)
InChIKeyNTGMGPBFZAIZQG-UHFFFAOYSA-N
XLogP3.20
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.64
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-diaminobenzenesulfonate;triethylazanium
CID 139707303
5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(tripentylazanium)
CID 18926774
dilithium;2-aminobenzene-1,3-disulfonate
CID 101305541
3-hydroxybenzenesulfonate;trioctadecylazanium
CID 139841097
4-hydroxynaphthalene-1-sulfonate;tributylazanium
CID 87179244
lithium 2-aminobenzenesulfonate
CID 59248314
sodium 3-amino-2-methylbenzenesulfonate
CID 101303613
2-dodecylsulfonylaniline
CID 19779074
2-(diethylazaniumyl)-3-hexadecylbenzenesulfonate
CID 139977332
potassium 2,3-didodecylbenzenesulfonate
CID 23709137
barium(2+);bis(2,3-didodecylbenzenesulfonate)
CID 19806999
sodium 2,3-dihexylbenzenesulfonate
CID 122611048

Frequently Asked Questions

What is the IUPAC name of 2,3-diaminobenzenesulfonate;tripentylazanium?
The IUPAC name of 2,3-diaminobenzenesulfonate;tripentylazanium (CID 139707306) is 2,3-diaminobenzenesulfonate;tripentylazanium.
What is the SMILES notation for 2,3-diaminobenzenesulfonate;tripentylazanium?
The canonical SMILES for 2,3-diaminobenzenesulfonate;tripentylazanium is CCCCC[NH+](CCCCC)CCCCC.Nc1cccc(S(=O)(=O)[O-])c1N.
What is the InChIKey of 2,3-diaminobenzenesulfonate;tripentylazanium?
The InChIKey is NTGMGPBFZAIZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N.C6H8N2O3S/c1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3;7-4-2-1-3-5(6(4)8)12(9,10)11/h4-15H2,1-3H3;1-3H,7-8H2,(H,9,10,11).
What are the key properties of 2,3-diaminobenzenesulfonate;tripentylazanium?
2,3-diaminobenzenesulfonate;tripentylazanium has a molecular weight of 415.64 g/mol, XLogP of 3.20, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diaminobenzenesulfonate;tripentylazanium is sourced from PubChem (CID 139707306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).