[5-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfate

C12H14N2O4S — CID 68549214

IUPAC[5-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfate
SMILESNCCNc1cccc2c(OS(=O)(=O)O)cccc12
InChIInChI=1S/C12H14N2O4S/c13-7-8-14-11-5-1-4-10-9(11)3-2-6-12(10)18-19(15,16)17/h1-6,14H,7-8,13H2,(H,15,16,17)
InChIKeyLKYIUWYMVNAJOB-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.39
Rot. Bonds5

About [5-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfate

[5-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfate (PubChem CID 68549214) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is [5-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfate.

Molecular Properties

Compound Name[5-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfate
PubChem CID68549214
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name[5-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfate
SMILESNCCNc1cccc2c(OS(=O)(=O)O)cccc12
InChIInChI=1S/C12H14N2O4S/c13-7-8-14-11-5-1-4-10-9(11)3-2-6-12(10)18-19(15,16)17/h1-6,14H,7-8,13H2,(H,15,16,17)
InChIKeyLKYIUWYMVNAJOB-UHFFFAOYSA-N
XLogP1.39
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-aminobenzenesulfonic acid;N'-naphthalen-1-ylethane-1,2-diamine;hydrochloride
CID 175085232
N'-naphthalen-1-ylethane-1,2-diamine;bis(nitric acid)
CID 158525985
2-[(5-sulfamoylnaphthalen-1-yl)amino]ethylazanium
CID 163620983
4-N-(2-aminoethyl)naphthalene-1,4-diamine
CID 146264180
[8-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfite
CID 118958952
N'-quinolin-5-ylethane-1,2-diamine
CID 81217065
2-hydroxypropane-1,2,3-tricarboxylic acid;N'-naphthalen-1-ylethane-1,2-diamine
CID 174670333
2-(naphthalen-1-ylamino)ethanesulfonamide
CID 114384703
(2S)-2-amino-4-oxo-4-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butanoic acid
CID 102520409
2-[(5-hydroxynaphthalen-1-yl)amino]ethyl acetate
CID 70579258
ethane-1,2-diamine;phenyl hydrogen sulfate
CID 70504124
[1-(2-sulfooxynaphthalen-1-yl)naphthalen-2-yl] hydrogen sulfate
CID 67157811

Frequently Asked Questions

What is the IUPAC name of [5-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfate?
The IUPAC name of [5-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfate (CID 68549214) is [5-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfate.
What is the SMILES notation for [5-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfate?
The canonical SMILES for [5-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfate is NCCNc1cccc2c(OS(=O)(=O)O)cccc12.
What is the InChIKey of [5-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfate?
The InChIKey is LKYIUWYMVNAJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c13-7-8-14-11-5-1-4-10-9(11)3-2-6-12(10)18-19(15,16)17/h1-6,14H,7-8,13H2,(H,15,16,17).
What are the key properties of [5-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfate?
[5-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfate has a molecular weight of 282.32 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfate is sourced from PubChem (CID 68549214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).