4-aminonaphthalene-1,8-dicarboxylic acid;(3,4-diaminophenyl)methanol;dihydrochloride

C19H21Cl2N3O5 — CID 68611853

IUPAC4-aminonaphthalene-1,8-dicarboxylic acid;(3,4-diaminophenyl)methanol;dihydrochloride
SMILESCl.Cl.Nc1ccc(C(=O)O)c2c(C(=O)O)cccc12.Nc1ccc(CO)cc1N
InChIInChI=1S/C12H9NO4.C7H10N2O.2ClH/c13-9-5-4-8(12(16)17)10-6(9)2-1-3-7(10)11(14)15;8-6-2-1-5(4-10)3-7(6)9;;/h1-5H,13H2,(H,14,15)(H,16,17);1-3,10H,4,8-9H2;2*1H
InChIKeyJCXLSVFQUIRNFE-UHFFFAOYSA-N
MW442.30 g/mol
LogP3.01
Rot. Bonds3

About 4-aminonaphthalene-1,8-dicarboxylic acid;(3,4-diaminophenyl)methanol;dihydrochloride

4-aminonaphthalene-1,8-dicarboxylic acid;(3,4-diaminophenyl)methanol;dihydrochloride (PubChem CID 68611853) has the molecular formula C19H21Cl2N3O5 and a molecular weight of 442.30 g/mol. Its IUPAC name is 4-aminonaphthalene-1,8-dicarboxylic acid;(3,4-diaminophenyl)methanol;dihydrochloride.

Molecular Properties

Compound Name4-aminonaphthalene-1,8-dicarboxylic acid;(3,4-diaminophenyl)methanol;dihydrochloride
PubChem CID68611853
Molecular FormulaC19H21Cl2N3O5
Molecular Weight442.30 g/mol
Exact Mass441.09
IUPAC Name4-aminonaphthalene-1,8-dicarboxylic acid;(3,4-diaminophenyl)methanol;dihydrochloride
SMILESCl.Cl.Nc1ccc(C(=O)O)c2c(C(=O)O)cccc12.Nc1ccc(CO)cc1N
InChIInChI=1S/C12H9NO4.C7H10N2O.2ClH/c13-9-5-4-8(12(16)17)10-6(9)2-1-3-7(10)11(14)15;8-6-2-1-5(4-10)3-7(6)9;;/h1-5H,13H2,(H,14,15)(H,16,17);1-3,10H,4,8-9H2;2*1H
InChIKeyJCXLSVFQUIRNFE-UHFFFAOYSA-N
XLogP3.01
TPSA172.89 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.30
LogP ≤ 53.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-aminonaphthalene-1,8-dicarboxylic acid;(3,4-diaminophenyl)methanol;dihydrochloride?
The IUPAC name of 4-aminonaphthalene-1,8-dicarboxylic acid;(3,4-diaminophenyl)methanol;dihydrochloride (CID 68611853) is 4-aminonaphthalene-1,8-dicarboxylic acid;(3,4-diaminophenyl)methanol;dihydrochloride.
What is the SMILES notation for 4-aminonaphthalene-1,8-dicarboxylic acid;(3,4-diaminophenyl)methanol;dihydrochloride?
The canonical SMILES for 4-aminonaphthalene-1,8-dicarboxylic acid;(3,4-diaminophenyl)methanol;dihydrochloride is Cl.Cl.Nc1ccc(C(=O)O)c2c(C(=O)O)cccc12.Nc1ccc(CO)cc1N.
What is the InChIKey of 4-aminonaphthalene-1,8-dicarboxylic acid;(3,4-diaminophenyl)methanol;dihydrochloride?
The InChIKey is JCXLSVFQUIRNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4.C7H10N2O.2ClH/c13-9-5-4-8(12(16)17)10-6(9)2-1-3-7(10)11(14)15;8-6-2-1-5(4-10)3-7(6)9;;/h1-5H,13H2,(H,14,15)(H,16,17);1-3,10H,4,8-9H2;2*1H.
What are the key properties of 4-aminonaphthalene-1,8-dicarboxylic acid;(3,4-diaminophenyl)methanol;dihydrochloride?
4-aminonaphthalene-1,8-dicarboxylic acid;(3,4-diaminophenyl)methanol;dihydrochloride has a molecular weight of 442.30 g/mol, XLogP of 3.01, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminonaphthalene-1,8-dicarboxylic acid;(3,4-diaminophenyl)methanol;dihydrochloride is sourced from PubChem (CID 68611853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).