4-aminobenzenesulfonic acid;N'-naphthalen-1-ylethane-1,2-diamine;hydrochloride

C18H22ClN3O3S — CID 175085232

IUPAC4-aminobenzenesulfonic acid;N'-naphthalen-1-ylethane-1,2-diamine;hydrochloride
SMILESCl.NCCNc1cccc2ccccc12.Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H14N2.C6H7NO3S.ClH/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12;7-5-1-3-6(4-2-5)11(8,9)10;/h1-7,14H,8-9,13H2;1-4H,7H2,(H,8,9,10);1H
InChIKeyNCOGIIXVIDJMKL-UHFFFAOYSA-N
MW395.91 g/mol
LogP3.15
Rot. Bonds4

About 4-aminobenzenesulfonic acid;N'-naphthalen-1-ylethane-1,2-diamine;hydrochloride

4-aminobenzenesulfonic acid;N'-naphthalen-1-ylethane-1,2-diamine;hydrochloride (PubChem CID 175085232) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is 4-aminobenzenesulfonic acid;N'-naphthalen-1-ylethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound Name4-aminobenzenesulfonic acid;N'-naphthalen-1-ylethane-1,2-diamine;hydrochloride
PubChem CID175085232
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Name4-aminobenzenesulfonic acid;N'-naphthalen-1-ylethane-1,2-diamine;hydrochloride
SMILESCl.NCCNc1cccc2ccccc12.Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H14N2.C6H7NO3S.ClH/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12;7-5-1-3-6(4-2-5)11(8,9)10;/h1-7,14H,8-9,13H2;1-4H,7H2,(H,8,9,10);1H
InChIKeyNCOGIIXVIDJMKL-UHFFFAOYSA-N
XLogP3.15
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.15
H-Bond Donors ≤ 54
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

N'-naphthalen-1-ylethane-1,2-diamine;bis(nitric acid)
CID 158525985
N,N'-dinaphthalen-1-ylethane-1,2-diamine;dihydrochloride
CID 69046784
2-hydroxypropane-1,2,3-tricarboxylic acid;N'-naphthalen-1-ylethane-1,2-diamine
CID 174670333
2-(naphthalen-1-ylamino)ethanesulfonamide
CID 114384703
4-aminobenzenesulfonic acid;aniline
CID 163532590
[5-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfate
CID 68549214
4-(naphthalen-1-ylamino)butan-1-ol;hydrochloride
CID 139629187
4-aminobenzenesulfonic acid;copper
CID 174792931
4-N-(2-aminoethyl)naphthalene-1,4-diamine
CID 146264180
4-N-naphthalen-1-ylbenzene-1,4-diamine
CID 4764079
2-methylaniline;naphthalene-1-sulfonic acid
CID 87775732
4-aminobenzenesulfonic acid;2-methylphenol
CID 88815344

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzenesulfonic acid;N'-naphthalen-1-ylethane-1,2-diamine;hydrochloride?
The IUPAC name of 4-aminobenzenesulfonic acid;N'-naphthalen-1-ylethane-1,2-diamine;hydrochloride (CID 175085232) is 4-aminobenzenesulfonic acid;N'-naphthalen-1-ylethane-1,2-diamine;hydrochloride.
What is the SMILES notation for 4-aminobenzenesulfonic acid;N'-naphthalen-1-ylethane-1,2-diamine;hydrochloride?
The canonical SMILES for 4-aminobenzenesulfonic acid;N'-naphthalen-1-ylethane-1,2-diamine;hydrochloride is Cl.NCCNc1cccc2ccccc12.Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-aminobenzenesulfonic acid;N'-naphthalen-1-ylethane-1,2-diamine;hydrochloride?
The InChIKey is NCOGIIXVIDJMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2.C6H7NO3S.ClH/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12;7-5-1-3-6(4-2-5)11(8,9)10;/h1-7,14H,8-9,13H2;1-4H,7H2,(H,8,9,10);1H.
What are the key properties of 4-aminobenzenesulfonic acid;N'-naphthalen-1-ylethane-1,2-diamine;hydrochloride?
4-aminobenzenesulfonic acid;N'-naphthalen-1-ylethane-1,2-diamine;hydrochloride has a molecular weight of 395.91 g/mol, XLogP of 3.15, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzenesulfonic acid;N'-naphthalen-1-ylethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 175085232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).