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

C11H11NO9S3 — CID 129203835

IUPAC8-(methylamino)naphthalene-1,3,5-trisulfonic acid
SMILESCNc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12
InChIInChI=1S/C11H11NO9S3/c1-12-8-2-3-9(23(16,17)18)7-4-6(22(13,14)15)5-10(11(7)8)24(19,20)21/h2-5,12H,1H3,(H,13,14,15)(H,16,17,18)(H,19,20,21)
InChIKeyKHZYJGTZHYTWBY-UHFFFAOYSA-N
MW397.41 g/mol
LogP0.62
Rot. Bonds4

About 8-(methylamino)naphthalene-1,3,5-trisulfonic acid

8-(methylamino)naphthalene-1,3,5-trisulfonic acid (PubChem CID 129203835) has the molecular formula C11H11NO9S3 and a molecular weight of 397.41 g/mol. Its IUPAC name is 8-(methylamino)naphthalene-1,3,5-trisulfonic acid.

Molecular Properties

Compound Name8-(methylamino)naphthalene-1,3,5-trisulfonic acid
PubChem CID129203835
Molecular FormulaC11H11NO9S3
Molecular Weight397.41 g/mol
Exact Mass396.96
IUPAC Name8-(methylamino)naphthalene-1,3,5-trisulfonic acid
SMILESCNc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12
InChIInChI=1S/C11H11NO9S3/c1-12-8-2-3-9(23(16,17)18)7-4-6(22(13,14)15)5-10(11(7)8)24(19,20)21/h2-5,12H,1H3,(H,13,14,15)(H,16,17,18)(H,19,20,21)
InChIKeyKHZYJGTZHYTWBY-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-hydroxy-6-methyl-4-(methylamino)naphthalene-1,7-disulfonic acid
CID 154524662
6-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 154105697
5,6-bis(methylamino)naphthalene-1,3-disulfonic acid
CID 89359053
5-(methylamino)naphthalene-1,3-disulfonic acid
CID 20626794
5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid
CID 19366275
8-[(3-aminophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23332445
trisodium;8-aminonaphthalene-1,3,5-trisulfonic acid;hydride
CID 173300680
8-[(2-methyl-4-nitrophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23335189
8-[[3-[[3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 4466
tetrasodium;8-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride
CID 173441451
CID 6331086
CID 6331086
trisodium;8-[(3-amino-5-methoxycarbonylbenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride
CID 173441698

Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)naphthalene-1,3,5-trisulfonic acid?
The IUPAC name of 8-(methylamino)naphthalene-1,3,5-trisulfonic acid (CID 129203835) is 8-(methylamino)naphthalene-1,3,5-trisulfonic acid.
What is the SMILES notation for 8-(methylamino)naphthalene-1,3,5-trisulfonic acid?
The canonical SMILES for 8-(methylamino)naphthalene-1,3,5-trisulfonic acid is CNc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12.
What is the InChIKey of 8-(methylamino)naphthalene-1,3,5-trisulfonic acid?
The InChIKey is KHZYJGTZHYTWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO9S3/c1-12-8-2-3-9(23(16,17)18)7-4-6(22(13,14)15)5-10(11(7)8)24(19,20)21/h2-5,12H,1H3,(H,13,14,15)(H,16,17,18)(H,19,20,21).
What are the key properties of 8-(methylamino)naphthalene-1,3,5-trisulfonic acid?
8-(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 8-(methylamino)naphthalene-1,3,5-trisulfonic acid is sourced from PubChem (CID 129203835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).