4-aminobenzenesulfonic acid;(2R)-2,6-diaminohexanoic acid

C12H21N3O5S — CID 88844713

IUPAC4-aminobenzenesulfonic acid;(2R)-2,6-diaminohexanoic acid
SMILESNCCCC[C@@H](N)C(=O)O.Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C6H14N2O2.C6H7NO3S/c7-4-2-1-3-5(8)6(9)10;7-5-1-3-6(4-2-5)11(8,9)10/h5H,1-4,7-8H2,(H,9,10);1-4H,7H2,(H,8,9,10)/t5-;/m1./s1
InChIKeyOXDWBEVSRWRLEZ-NUBCRITNSA-N
MW319.38 g/mol
LogP0.04
Rot. Bonds6

About 4-aminobenzenesulfonic acid;(2R)-2,6-diaminohexanoic acid

4-aminobenzenesulfonic acid;(2R)-2,6-diaminohexanoic acid (PubChem CID 88844713) has the molecular formula C12H21N3O5S and a molecular weight of 319.38 g/mol. Its IUPAC name is 4-aminobenzenesulfonic acid;(2R)-2,6-diaminohexanoic acid.

Molecular Properties

Compound Name4-aminobenzenesulfonic acid;(2R)-2,6-diaminohexanoic acid
PubChem CID88844713
Molecular FormulaC12H21N3O5S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Name4-aminobenzenesulfonic acid;(2R)-2,6-diaminohexanoic acid
SMILESNCCCC[C@@H](N)C(=O)O.Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C6H14N2O2.C6H7NO3S/c7-4-2-1-3-5(8)6(9)10;7-5-1-3-6(4-2-5)11(8,9)10/h5H,1-4,7-8H2,(H,9,10);1-4H,7H2,(H,8,9,10)/t5-;/m1./s1
InChIKeyOXDWBEVSRWRLEZ-NUBCRITNSA-N
XLogP0.04
TPSA169.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

4-[bis(4-aminophenyl)methyl]aniline;(2S)-2,6-diaminohexanoic acid
CID 69036187
(2S)-2,6-diaminohexanoic acid;hydrogen sulfate
CID 10377113
CID 158432126
CID 158432126
(2S)-2,6-diaminohexanoic acid;manganese(2+);sulfate
CID 162033415
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2,13-diaminotridecanoic acid
CID 141414897
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
sodium 2,6-diaminohexanoic acid
CID 18320454

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzenesulfonic acid;(2R)-2,6-diaminohexanoic acid?
The IUPAC name of 4-aminobenzenesulfonic acid;(2R)-2,6-diaminohexanoic acid (CID 88844713) is 4-aminobenzenesulfonic acid;(2R)-2,6-diaminohexanoic acid.
What is the SMILES notation for 4-aminobenzenesulfonic acid;(2R)-2,6-diaminohexanoic acid?
The canonical SMILES for 4-aminobenzenesulfonic acid;(2R)-2,6-diaminohexanoic acid is NCCCC[C@@H](N)C(=O)O.Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-aminobenzenesulfonic acid;(2R)-2,6-diaminohexanoic acid?
The InChIKey is OXDWBEVSRWRLEZ-NUBCRITNSA-N. The full InChI is InChI=1S/C6H14N2O2.C6H7NO3S/c7-4-2-1-3-5(8)6(9)10;7-5-1-3-6(4-2-5)11(8,9)10/h5H,1-4,7-8H2,(H,9,10);1-4H,7H2,(H,8,9,10)/t5-;/m1./s1.
What are the key properties of 4-aminobenzenesulfonic acid;(2R)-2,6-diaminohexanoic acid?
4-aminobenzenesulfonic acid;(2R)-2,6-diaminohexanoic acid has a molecular weight of 319.38 g/mol, XLogP of 0.04, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzenesulfonic acid;(2R)-2,6-diaminohexanoic acid is sourced from PubChem (CID 88844713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).