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

C17H18N2O9S3 — CID 159292475

IUPAC7-aminonaphthalene-1,3,5-trisulfonic acid;3-methylaniline
SMILESCc1cccc(N)c1.Nc1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1
InChIInChI=1S/C10H9NO9S3.C7H9N/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;1-6-3-2-4-7(8)5-6/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20);2-5H,8H2,1H3
InChIKeyLAHKBXOIDLUHEU-UHFFFAOYSA-N
MW490.54 g/mol
LogP1.74
Rot. Bonds3

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

7-aminonaphthalene-1,3,5-trisulfonic acid;3-methylaniline (PubChem CID 159292475) has the molecular formula C17H18N2O9S3 and a molecular weight of 490.54 g/mol. Its IUPAC name is 7-aminonaphthalene-1,3,5-trisulfonic acid;3-methylaniline.

Molecular Properties

Compound Name7-aminonaphthalene-1,3,5-trisulfonic acid;3-methylaniline
PubChem CID159292475
Molecular FormulaC17H18N2O9S3
Molecular Weight490.54 g/mol
Exact Mass490.02
IUPAC Name7-aminonaphthalene-1,3,5-trisulfonic acid;3-methylaniline
SMILESCc1cccc(N)c1.Nc1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1
InChIInChI=1S/C10H9NO9S3.C7H9N/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;1-6-3-2-4-7(8)5-6/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20);2-5H,8H2,1H3
InChIKeyLAHKBXOIDLUHEU-UHFFFAOYSA-N
XLogP1.74
TPSA215.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

7-aminonaphthalene-1,3,5-trisulfonic acid;benzene-1,4-diamine;4-methylaniline
CID 142009083
2-aminobenzene-1,4-disulfonic acid;7-aminonaphthalene-1,3,5-trisulfonic acid
CID 88708500
bis(3-methylaniline);sulfuric acid;dihydrate
CID 172789732
7-aminonaphthalene-1,3,5-trisulfonic acid;7-aminonaphthalene-1,3,6-trisulfonic acid
CID 88742909
7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate
CID 76962518
3-methylaniline
CID 7934
3,7-diaminonaphthalene-1-sulfonic acid
CID 18431403
5-hydroxynaphthalene-1,3-disulfonic acid
CID 19366258
sulfuric acid;1,3-xylene
CID 70361760
3-methylaniline chloride
CID 23334103
bis(3-aminobenzenesulfonic acid);sulfane
CID 175800902
3-aminobenzenesulfonic acid;azane
CID 173113808

Frequently Asked Questions

What is the IUPAC name of 7-aminonaphthalene-1,3,5-trisulfonic acid;3-methylaniline?
The IUPAC name of 7-aminonaphthalene-1,3,5-trisulfonic acid;3-methylaniline (CID 159292475) is 7-aminonaphthalene-1,3,5-trisulfonic acid;3-methylaniline.
What is the SMILES notation for 7-aminonaphthalene-1,3,5-trisulfonic acid;3-methylaniline?
The canonical SMILES for 7-aminonaphthalene-1,3,5-trisulfonic acid;3-methylaniline is Cc1cccc(N)c1.Nc1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.
What is the InChIKey of 7-aminonaphthalene-1,3,5-trisulfonic acid;3-methylaniline?
The InChIKey is LAHKBXOIDLUHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO9S3.C7H9N/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;1-6-3-2-4-7(8)5-6/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20);2-5H,8H2,1H3.
What are the key properties of 7-aminonaphthalene-1,3,5-trisulfonic acid;3-methylaniline?
7-aminonaphthalene-1,3,5-trisulfonic acid;3-methylaniline has a molecular weight of 490.54 g/mol, XLogP of 1.74, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-aminonaphthalene-1,3,5-trisulfonic acid;3-methylaniline is sourced from PubChem (CID 159292475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).