6-(methylamino)naphthalene-1,3,5-trisulfonic acid

C11H11NO9S3 — CID 154105697

IUPAC6-(methylamino)naphthalene-1,3,5-trisulfonic acid
SMILESCNc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1S(=O)(=O)O
InChIInChI=1S/C11H11NO9S3/c1-12-9-3-2-7-8(11(9)24(19,20)21)4-6(22(13,14)15)5-10(7)23(16,17)18/h2-5,12H,1H3,(H,13,14,15)(H,16,17,18)(H,19,20,21)
InChIKeyJGJRBLGQZWBNNK-UHFFFAOYSA-N
MW397.41 g/mol
LogP0.62
Rot. Bonds4

About 6-(methylamino)naphthalene-1,3,5-trisulfonic acid

6-(methylamino)naphthalene-1,3,5-trisulfonic acid (PubChem CID 154105697) has the molecular formula C11H11NO9S3 and a molecular weight of 397.41 g/mol. Its IUPAC name is 6-(methylamino)naphthalene-1,3,5-trisulfonic acid.

Molecular Properties

Compound Name6-(methylamino)naphthalene-1,3,5-trisulfonic acid
PubChem CID154105697
Molecular FormulaC11H11NO9S3
Molecular Weight397.41 g/mol
Exact Mass396.96
IUPAC Name6-(methylamino)naphthalene-1,3,5-trisulfonic acid
SMILESCNc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1S(=O)(=O)O
InChIInChI=1S/C11H11NO9S3/c1-12-9-3-2-7-8(11(9)24(19,20)21)4-6(22(13,14)15)5-10(7)23(16,17)18/h2-5,12H,1H3,(H,13,14,15)(H,16,17,18)(H,19,20,21)
InChIKeyJGJRBLGQZWBNNK-UHFFFAOYSA-N
XLogP0.62
TPSA175.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5,6-bis(methylamino)naphthalene-1,3-disulfonic acid
CID 89359053
5-(methylamino)naphthalene-1,3-disulfonic acid
CID 20626794
8-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 129203835
6-methyl-7-(methylamino)naphthalene-1,3-disulfonic acid
CID 18343814
5-hydroxynaphthalene-1,3-disulfonic acid
CID 19366258
2,3-dihydroxy-6-(methylamino)benzenesulfonic acid
CID 130294131
6-hydroxy-5-nitrosonaphthalene-1,3-disulfonic acid
CID 23422917
5-methyl-4-(methylamino)benzene-1,3-disulfonic acid
CID 123727868
6-(ethylamino)naphthalene-1,3-disulfonic acid
CID 139646524
1,1,2-trimethyl-2,3-dihydrobenzo[e]indole-6,8-disulfonic acid
CID 144708930
5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid
CID 19366275
6-ethyl-8-(methylamino)naphthalene-1,3-disulfonic acid
CID 18343811

Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)naphthalene-1,3,5-trisulfonic acid?
The IUPAC name of 6-(methylamino)naphthalene-1,3,5-trisulfonic acid (CID 154105697) is 6-(methylamino)naphthalene-1,3,5-trisulfonic acid.
What is the SMILES notation for 6-(methylamino)naphthalene-1,3,5-trisulfonic acid?
The canonical SMILES for 6-(methylamino)naphthalene-1,3,5-trisulfonic acid is CNc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1S(=O)(=O)O.
What is the InChIKey of 6-(methylamino)naphthalene-1,3,5-trisulfonic acid?
The InChIKey is JGJRBLGQZWBNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO9S3/c1-12-9-3-2-7-8(11(9)24(19,20)21)4-6(22(13,14)15)5-10(7)23(16,17)18/h2-5,12H,1H3,(H,13,14,15)(H,16,17,18)(H,19,20,21).
What are the key properties of 6-(methylamino)naphthalene-1,3,5-trisulfonic acid?
6-(methylamino)naphthalene-1,3,5-trisulfonic acid has a molecular weight of 397.41 g/mol, XLogP of 0.62, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)naphthalene-1,3,5-trisulfonic acid is sourced from PubChem (CID 154105697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).