7-aminonaphthalene-1,3,5-trisulfonic acid;7-aminonaphthalene-1,3,6-trisulfonic acid

C20H18N2O18S6 — CID 88742909

IUPAC7-aminonaphthalene-1,3,5-trisulfonic acid;7-aminonaphthalene-1,3,6-trisulfonic acid
SMILESNc1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.Nc1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O
InChIInChI=1S/2C10H9NO9S3/c11-5-1-7-8(9(2-5)22(15,16)17)3-6(21(12,13)14)4-10(7)23(18,19)20;11-8-4-7-5(2-10(8)23(18,19)20)1-6(21(12,13)14)3-9(7)22(15,16)17/h2*1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)
InChIKeyPPJWMNJPAXOPTC-UHFFFAOYSA-N
MW766.76 g/mol
LogP0.32
Rot. Bonds6

About 7-aminonaphthalene-1,3,5-trisulfonic acid;7-aminonaphthalene-1,3,6-trisulfonic acid

7-aminonaphthalene-1,3,5-trisulfonic acid;7-aminonaphthalene-1,3,6-trisulfonic acid (PubChem CID 88742909) has the molecular formula C20H18N2O18S6 and a molecular weight of 766.76 g/mol. Its IUPAC name is 7-aminonaphthalene-1,3,5-trisulfonic acid;7-aminonaphthalene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Name7-aminonaphthalene-1,3,5-trisulfonic acid;7-aminonaphthalene-1,3,6-trisulfonic acid
PubChem CID88742909
Molecular FormulaC20H18N2O18S6
Molecular Weight766.76 g/mol
Exact Mass765.89
IUPAC Name7-aminonaphthalene-1,3,5-trisulfonic acid;7-aminonaphthalene-1,3,6-trisulfonic acid
SMILESNc1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.Nc1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O
InChIInChI=1S/2C10H9NO9S3/c11-5-1-7-8(9(2-5)22(15,16)17)3-6(21(12,13)14)4-10(7)23(18,19)20;11-8-4-7-5(2-10(8)23(18,19)20)1-6(21(12,13)14)3-9(7)22(15,16)17/h2*1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)
InChIKeyPPJWMNJPAXOPTC-UHFFFAOYSA-N
XLogP0.32
TPSA378.26 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.76
LogP ≤ 50.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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

2-aminobenzene-1,4-disulfonic acid;7-aminonaphthalene-1,3,5-trisulfonic acid
CID 88708500
7-amino-6-hydroxynaphthalene-1,3-disulfonic acid
CID 22616894
7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate
CID 76962518
7-aminonaphthalene-1,3,5-trisulfonic acid;benzene-1,4-diamine;4-methylaniline
CID 142009083
7-aminonaphthalene-1,3,5-trisulfonic acid;3-methylaniline
CID 159292475
3,7-diaminonaphthalene-1-sulfonic acid
CID 18431403
7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 14618435
3-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid;3-amino-5-hydroxynaphthalene-2,7-disulfonic acid
CID 19105479
6-amino-4-(2-hydroxyethylsulfonyl)naphthalene-2-sulfonic acid
CID 19914129
7-diazenylnaphthalene-1,3,6-trisulfonic acid
CID 142234903
3-hydroxy-5,7-disulfonaphthalene-2-carboxylic acid
CID 23422563
CID 159296954
CID 159296954

Frequently Asked Questions

What is the IUPAC name of 7-aminonaphthalene-1,3,5-trisulfonic acid;7-aminonaphthalene-1,3,6-trisulfonic acid?
The IUPAC name of 7-aminonaphthalene-1,3,5-trisulfonic acid;7-aminonaphthalene-1,3,6-trisulfonic acid (CID 88742909) is 7-aminonaphthalene-1,3,5-trisulfonic acid;7-aminonaphthalene-1,3,6-trisulfonic acid.
What is the SMILES notation for 7-aminonaphthalene-1,3,5-trisulfonic acid;7-aminonaphthalene-1,3,6-trisulfonic acid?
The canonical SMILES for 7-aminonaphthalene-1,3,5-trisulfonic acid;7-aminonaphthalene-1,3,6-trisulfonic acid is Nc1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.Nc1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O.
What is the InChIKey of 7-aminonaphthalene-1,3,5-trisulfonic acid;7-aminonaphthalene-1,3,6-trisulfonic acid?
The InChIKey is PPJWMNJPAXOPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9NO9S3/c11-5-1-7-8(9(2-5)22(15,16)17)3-6(21(12,13)14)4-10(7)23(18,19)20;11-8-4-7-5(2-10(8)23(18,19)20)1-6(21(12,13)14)3-9(7)22(15,16)17/h2*1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20).
What are the key properties of 7-aminonaphthalene-1,3,5-trisulfonic acid;7-aminonaphthalene-1,3,6-trisulfonic acid?
7-aminonaphthalene-1,3,5-trisulfonic acid;7-aminonaphthalene-1,3,6-trisulfonic acid has a molecular weight of 766.76 g/mol, XLogP of 0.32, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-aminonaphthalene-1,3,5-trisulfonic acid;7-aminonaphthalene-1,3,6-trisulfonic acid is sourced from PubChem (CID 88742909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).