2-aminonaphthalene-1,5-disulfonic acid;3-aminonaphthalene-2,7-disulfonic acid

C20H18N2O12S4 — CID 19890199

IUPAC2-aminonaphthalene-1,5-disulfonic acid;3-aminonaphthalene-2,7-disulfonic acid
SMILESNc1cc2ccc(S(=O)(=O)O)cc2cc1S(=O)(=O)O.Nc1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O
InChIInChI=1S/2C10H9NO6S2/c11-9-4-6-1-2-8(18(12,13)14)3-7(6)5-10(9)19(15,16)17;11-8-5-4-6-7(10(8)19(15,16)17)2-1-3-9(6)18(12,13)14/h2*1-5H,11H2,(H,12,13,14)(H,15,16,17)
InChIKeyFVDHJWNMWPSDCV-UHFFFAOYSA-N
MW606.63 g/mol
LogP1.83
Rot. Bonds4

About 2-aminonaphthalene-1,5-disulfonic acid;3-aminonaphthalene-2,7-disulfonic acid

2-aminonaphthalene-1,5-disulfonic acid;3-aminonaphthalene-2,7-disulfonic acid (PubChem CID 19890199) has the molecular formula C20H18N2O12S4 and a molecular weight of 606.63 g/mol. Its IUPAC name is 2-aminonaphthalene-1,5-disulfonic acid;3-aminonaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name2-aminonaphthalene-1,5-disulfonic acid;3-aminonaphthalene-2,7-disulfonic acid
PubChem CID19890199
Molecular FormulaC20H18N2O12S4
Molecular Weight606.63 g/mol
Exact Mass605.97
IUPAC Name2-aminonaphthalene-1,5-disulfonic acid;3-aminonaphthalene-2,7-disulfonic acid
SMILESNc1cc2ccc(S(=O)(=O)O)cc2cc1S(=O)(=O)O.Nc1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O
InChIInChI=1S/2C10H9NO6S2/c11-9-4-6-1-2-8(18(12,13)14)3-7(6)5-10(9)19(15,16)17;11-8-5-4-6-7(10(8)19(15,16)17)2-1-3-9(6)18(12,13)14/h2*1-5H,11H2,(H,12,13,14)(H,15,16,17)
InChIKeyFVDHJWNMWPSDCV-UHFFFAOYSA-N
XLogP1.83
TPSA269.52 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.63
LogP ≤ 51.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

3-aminonaphthalene-2,7-disulfonic acid;6-aminonaphthalene-1-sulfonic acid;6-aminonaphthalene-2-sulfonic acid;7-aminonaphthalene-1-sulfonic acid;7-aminonaphthalene-2-sulfonic acid
CID 162118407
naphthalene-2,3,6-trisulfonic acid
CID 42609669
1,6-NAPHTHALENEDISULFONIC ACID, DISODIUM SALT DIHYDRATE
CID 126960168
sodium;6-amino-7-sulfonaphthalene-2-sulfonate;trihydrate
CID 45047073
5-aminoanthracene-2-sulfonic acid
CID 154193795
3,6-diaminonaphthalene-2-sulfonic acid
CID 87527347
magnesium;5-aminonaphthalene-2-sulfonic acid;hydride
CID 175063134
1,5-Naphthalene disulfonic acid,sodium salt
CID 87069218
2-amino-5-iodonaphthalene-1-sulfonic acid
CID 163854442
sodium;hydride;naphthalene-1,7-disulfonic acid
CID 173344395
disodium;hydride;3-hydroxynaphthalene-2,6-disulfonic acid
CID 174552930
2-aminonaphthalene-1,8-disulfonic acid
CID 101310221

Frequently Asked Questions

What is the IUPAC name of 2-aminonaphthalene-1,5-disulfonic acid;3-aminonaphthalene-2,7-disulfonic acid?
The IUPAC name of 2-aminonaphthalene-1,5-disulfonic acid;3-aminonaphthalene-2,7-disulfonic acid (CID 19890199) is 2-aminonaphthalene-1,5-disulfonic acid;3-aminonaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 2-aminonaphthalene-1,5-disulfonic acid;3-aminonaphthalene-2,7-disulfonic acid?
The canonical SMILES for 2-aminonaphthalene-1,5-disulfonic acid;3-aminonaphthalene-2,7-disulfonic acid is Nc1cc2ccc(S(=O)(=O)O)cc2cc1S(=O)(=O)O.Nc1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O.
What is the InChIKey of 2-aminonaphthalene-1,5-disulfonic acid;3-aminonaphthalene-2,7-disulfonic acid?
The InChIKey is FVDHJWNMWPSDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9NO6S2/c11-9-4-6-1-2-8(18(12,13)14)3-7(6)5-10(9)19(15,16)17;11-8-5-4-6-7(10(8)19(15,16)17)2-1-3-9(6)18(12,13)14/h2*1-5H,11H2,(H,12,13,14)(H,15,16,17).
What are the key properties of 2-aminonaphthalene-1,5-disulfonic acid;3-aminonaphthalene-2,7-disulfonic acid?
2-aminonaphthalene-1,5-disulfonic acid;3-aminonaphthalene-2,7-disulfonic acid has a molecular weight of 606.63 g/mol, XLogP of 1.83, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminonaphthalene-1,5-disulfonic acid;3-aminonaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 19890199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).