[8-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfite

C12H14N2O3S — CID 118958952

IUPAC[8-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfite
SMILESNCCNc1cccc2cccc(OS(=O)O)c12
InChIInChI=1S/C12H14N2O3S/c13-7-8-14-10-5-1-3-9-4-2-6-11(12(9)10)17-18(15)16/h1-6,14H,7-8,13H2,(H,15,16)
InChIKeyFOFQKUHCQDFMHQ-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.73
Rot. Bonds5

About [8-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfite

[8-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfite (PubChem CID 118958952) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is [8-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfite.

Molecular Properties

Compound Name[8-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfite
PubChem CID118958952
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name[8-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfite
SMILESNCCNc1cccc2cccc(OS(=O)O)c12
InChIInChI=1S/C12H14N2O3S/c13-7-8-14-10-5-1-3-9-4-2-6-11(12(9)10)17-18(15)16/h1-6,14H,7-8,13H2,(H,15,16)
InChIKeyFOFQKUHCQDFMHQ-UHFFFAOYSA-N
XLogP1.73
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfite?
The IUPAC name of [8-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfite (CID 118958952) is [8-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfite.
What is the SMILES notation for [8-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfite?
The canonical SMILES for [8-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfite is NCCNc1cccc2cccc(OS(=O)O)c12.
What is the InChIKey of [8-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfite?
The InChIKey is FOFQKUHCQDFMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c13-7-8-14-10-5-1-3-9-4-2-6-11(12(9)10)17-18(15)16/h1-6,14H,7-8,13H2,(H,15,16).
What are the key properties of [8-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfite?
[8-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfite has a molecular weight of 266.32 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfite is sourced from PubChem (CID 118958952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).