8-[(4-aminophenyl)methylamino]naphthalene-1,3,6-trisulfonic acid

C17H16N2O9S3 — CID 89206086

IUPAC8-[(4-aminophenyl)methylamino]naphthalene-1,3,6-trisulfonic acid
SMILESNc1ccc(CNc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1
InChIInChI=1S/C17H16N2O9S3/c18-12-3-1-10(2-4-12)9-19-15-7-13(29(20,21)22)5-11-6-14(30(23,24)25)8-16(17(11)15)31(26,27)28/h1-8,19H,9,18H2,(H,20,21,22)(H,23,24,25)(H,26,27,28)
InChIKeyQIBVZRMRJMFAHP-UHFFFAOYSA-N
MW488.52 g/mol
LogP1.77
Rot. Bonds6

About 8-[(4-aminophenyl)methylamino]naphthalene-1,3,6-trisulfonic acid

8-[(4-aminophenyl)methylamino]naphthalene-1,3,6-trisulfonic acid (PubChem CID 89206086) has the molecular formula C17H16N2O9S3 and a molecular weight of 488.52 g/mol. Its IUPAC name is 8-[(4-aminophenyl)methylamino]naphthalene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Name8-[(4-aminophenyl)methylamino]naphthalene-1,3,6-trisulfonic acid
PubChem CID89206086
Molecular FormulaC17H16N2O9S3
Molecular Weight488.52 g/mol
Exact Mass488.00
IUPAC Name8-[(4-aminophenyl)methylamino]naphthalene-1,3,6-trisulfonic acid
SMILESNc1ccc(CNc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1
InChIInChI=1S/C17H16N2O9S3/c18-12-3-1-10(2-4-12)9-19-15-7-13(29(20,21)22)5-11-6-14(30(23,24)25)8-16(17(11)15)31(26,27)28/h1-8,19H,9,18H2,(H,20,21,22)(H,23,24,25)(H,26,27,28)
InChIKeyQIBVZRMRJMFAHP-UHFFFAOYSA-N
XLogP1.77
TPSA201.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

8-[(4-amino-2-methylphenyl)sulfonylamino]naphthalene-1,3,6-trisulfonic acid
CID 86736546
6-ethyl-8-(methylamino)naphthalene-1,3-disulfonic acid
CID 18343811
7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate
CID 76962518
8-[[6-[(4-aminobenzoyl)amino]-2-methylquinolin-4-yl]amino]naphthalene-1,3,6-trisulfonic acid
CID 121464458
4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid
CID 23320334
naphthalene-1,3,8-trisulfonic acid
CID 18676649
6-amino-4-(2-hydroxyethylsulfonyl)naphthalene-2-sulfonic acid
CID 19914129
8-(benzylamino)naphthalene-1-sulfonic acid
CID 58031866
8-[(4-nitrobenzoyl)amino]naphthalene-1,3,6-trisulfonic acid
CID 23335920
sodium 8-(quinolin-4-ylamino)naphthalene-1,3,6-trisulfonic acid
CID 54608493
8-[[2-(4-aminophenyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 122674674
4-aminobenzenesulfonic acid;copper
CID 174792931

Frequently Asked Questions

What is the IUPAC name of 8-[(4-aminophenyl)methylamino]naphthalene-1,3,6-trisulfonic acid?
The IUPAC name of 8-[(4-aminophenyl)methylamino]naphthalene-1,3,6-trisulfonic acid (CID 89206086) is 8-[(4-aminophenyl)methylamino]naphthalene-1,3,6-trisulfonic acid.
What is the SMILES notation for 8-[(4-aminophenyl)methylamino]naphthalene-1,3,6-trisulfonic acid?
The canonical SMILES for 8-[(4-aminophenyl)methylamino]naphthalene-1,3,6-trisulfonic acid is Nc1ccc(CNc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1.
What is the InChIKey of 8-[(4-aminophenyl)methylamino]naphthalene-1,3,6-trisulfonic acid?
The InChIKey is QIBVZRMRJMFAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O9S3/c18-12-3-1-10(2-4-12)9-19-15-7-13(29(20,21)22)5-11-6-14(30(23,24)25)8-16(17(11)15)31(26,27)28/h1-8,19H,9,18H2,(H,20,21,22)(H,23,24,25)(H,26,27,28).
What are the key properties of 8-[(4-aminophenyl)methylamino]naphthalene-1,3,6-trisulfonic acid?
8-[(4-aminophenyl)methylamino]naphthalene-1,3,6-trisulfonic acid has a molecular weight of 488.52 g/mol, XLogP of 1.77, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-aminophenyl)methylamino]naphthalene-1,3,6-trisulfonic acid is sourced from PubChem (CID 89206086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).