5-methyl-7-(methylamino)cyclohepta-1,3,5-triene-1-sulfonic acid

C9H13NO3S — CID 163906773

IUPAC5-methyl-7-(methylamino)cyclohepta-1,3,5-triene-1-sulfonic acid
SMILESCNC1C=C(C)C=CC=C1S(=O)(=O)O
InChIInChI=1S/C9H13NO3S/c1-7-4-3-5-9(14(11,12)13)8(6-7)10-2/h3-6,8,10H,1-2H3,(H,11,12,13)
InChIKeyQOOUJEOMADDHLR-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.86
Rot. Bonds2

About 5-methyl-7-(methylamino)cyclohepta-1,3,5-triene-1-sulfonic acid

5-methyl-7-(methylamino)cyclohepta-1,3,5-triene-1-sulfonic acid (PubChem CID 163906773) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 5-methyl-7-(methylamino)cyclohepta-1,3,5-triene-1-sulfonic acid.

Molecular Properties

Compound Name5-methyl-7-(methylamino)cyclohepta-1,3,5-triene-1-sulfonic acid
PubChem CID163906773
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name5-methyl-7-(methylamino)cyclohepta-1,3,5-triene-1-sulfonic acid
SMILESCNC1C=C(C)C=CC=C1S(=O)(=O)O
InChIInChI=1S/C9H13NO3S/c1-7-4-3-5-9(14(11,12)13)8(6-7)10-2/h3-6,8,10H,1-2H3,(H,11,12,13)
InChIKeyQOOUJEOMADDHLR-UHFFFAOYSA-N
XLogP0.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-3-(methylamino)cyclohexa-1,5-diene-1-sulfonic acid
CID 22409049
3-Methyl-4-(methylamino)cyclohexa-1,5-diene-1-sulfonic acid
CID 22409052
6-Amino-1,3-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 88065379
(3Z,6Z)-8-amino-5-methylnona-1,3,6-triene-5-sulfonic acid
CID 88914839
(3Z,5R)-5-aminohepta-1,3-diene-2-sulfonic acid
CID 90346899
2-Amino-3-ethylidenehex-4-ene-1-sulfonic acid
CID 90955315
1-Methyl-4-(methylamino)cyclohepta-2,4,6-triene-1-sulfonic acid
CID 134406924
4-(Ethylamino)-5-methylcyclohexa-1,5-diene-1-sulfonic acid
CID 141900666
(3Z,5Z)-4-methyl-7-(methylamino)hepta-3,5-dien-1-yne-1-sulfonic acid
CID 146724875
(3Z)-5-(methylamino)hepta-1,3-diene-2-sulfinate
CID 156575899
4-[1-(Methylamino)ethyl]cyclohexa-2,4-diene-1-sulfonic acid
CID 163568709
4-[[(Z)-1,3-diamino-2-methylbut-1-enyl]amino]-1-methylcyclohepta-2,4,6-triene-1-sulfonic acid
CID 163991287

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(methylamino)cyclohepta-1,3,5-triene-1-sulfonic acid?
The IUPAC name of 5-methyl-7-(methylamino)cyclohepta-1,3,5-triene-1-sulfonic acid (CID 163906773) is 5-methyl-7-(methylamino)cyclohepta-1,3,5-triene-1-sulfonic acid.
What is the SMILES notation for 5-methyl-7-(methylamino)cyclohepta-1,3,5-triene-1-sulfonic acid?
The canonical SMILES for 5-methyl-7-(methylamino)cyclohepta-1,3,5-triene-1-sulfonic acid is CNC1C=C(C)C=CC=C1S(=O)(=O)O.
What is the InChIKey of 5-methyl-7-(methylamino)cyclohepta-1,3,5-triene-1-sulfonic acid?
The InChIKey is QOOUJEOMADDHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-7-4-3-5-9(14(11,12)13)8(6-7)10-2/h3-6,8,10H,1-2H3,(H,11,12,13).
What are the key properties of 5-methyl-7-(methylamino)cyclohepta-1,3,5-triene-1-sulfonic acid?
5-methyl-7-(methylamino)cyclohepta-1,3,5-triene-1-sulfonic acid has a molecular weight of 215.27 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(methylamino)cyclohepta-1,3,5-triene-1-sulfonic acid is sourced from PubChem (CID 163906773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).