2-methylisoquinolin-2-ium;2-methylisoquinolin-2-ium-5-sulfonic acid;2-methyl-5-nitroisoquinolin-2-ium

C30H29N4O5S+3 — CID 158055867

IUPAC2-methylisoquinolin-2-ium;2-methylisoquinolin-2-ium-5-sulfonic acid;2-methyl-5-nitroisoquinolin-2-ium
SMILESC[n+]1ccc2c(S(=O)(=O)O)cccc2c1.C[n+]1ccc2c([N+](=O)[O-])cccc2c1.C[n+]1ccc2ccccc2c1
InChIInChI=1S/C10H9N2O2.C10H9NO3S.C10H10N/c1-11-6-5-9-8(7-11)3-2-4-10(9)12(13)14;1-11-6-5-9-8(7-11)3-2-4-10(9)15(12,13)14;1-11-7-6-9-4-2-3-5-10(9)8-11/h2-7H,1H3;2-7H,1H3;2-8H,1H3/q+1;;+1/p+1
InChIKeyFKAVNIZHGITCDA-UHFFFAOYSA-O
MW557.65 g/mol
LogP4.15
Rot. Bonds2

About 2-methylisoquinolin-2-ium;2-methylisoquinolin-2-ium-5-sulfonic acid;2-methyl-5-nitroisoquinolin-2-ium

2-methylisoquinolin-2-ium;2-methylisoquinolin-2-ium-5-sulfonic acid;2-methyl-5-nitroisoquinolin-2-ium (PubChem CID 158055867) has the molecular formula C30H29N4O5S+3 and a molecular weight of 557.65 g/mol. Its IUPAC name is 2-methylisoquinolin-2-ium;2-methylisoquinolin-2-ium-5-sulfonic acid;2-methyl-5-nitroisoquinolin-2-ium.

Molecular Properties

Compound Name2-methylisoquinolin-2-ium;2-methylisoquinolin-2-ium-5-sulfonic acid;2-methyl-5-nitroisoquinolin-2-ium
PubChem CID158055867
Molecular FormulaC30H29N4O5S+3
Molecular Weight557.65 g/mol
Exact Mass557.18
IUPAC Name2-methylisoquinolin-2-ium;2-methylisoquinolin-2-ium-5-sulfonic acid;2-methyl-5-nitroisoquinolin-2-ium
SMILESC[n+]1ccc2c(S(=O)(=O)O)cccc2c1.C[n+]1ccc2c([N+](=O)[O-])cccc2c1.C[n+]1ccc2ccccc2c1
InChIInChI=1S/C10H9N2O2.C10H9NO3S.C10H10N/c1-11-6-5-9-8(7-11)3-2-4-10(9)12(13)14;1-11-6-5-9-8(7-11)3-2-4-10(9)15(12,13)14;1-11-7-6-9-4-2-3-5-10(9)8-11/h2-7H,1H3;2-7H,1H3;2-8H,1H3/q+1;;+1/p+1
InChIKeyFKAVNIZHGITCDA-UHFFFAOYSA-O
XLogP4.15
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-methylisoquinolin-2-ium;2-methylisoquinolin-2-ium-5-sulfonic acid;2-methyl-5-nitroisoquinolin-2-ium with MolForge

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Related Compounds

naphthalene-1-sulfonic acid
CID 158712346
2,2-dimethyl-1-(5-nitronaphthalen-2-yl)propan-1-one
CID 10978106
methanamine;naphthalene-1-sulfonic acid
CID 174421353
CID 87877281
CID 87877281
1-nitronaphthalene;hydrate
CID 174470741
aluminum naphthalene-1-sulfonic acid
CID 19753639
naphthalene-1-sulfonic acid;propan-2-one
CID 159625116
lithium;hydride;naphthalene-1-sulfonic acid;hydrate
CID 173436914
potassium;hydride;naphthalene-1-sulfonic acid
CID 173036389
7-hydroxy-8-[(2-methyl-6-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid
CID 136855759
2-nitronaphthalene-1,5-disulfonic acid
CID 20525555
2-methylisoquinolin-2-ium;methyl sulfate
CID 14342264

Frequently Asked Questions

What is the IUPAC name of 2-methylisoquinolin-2-ium;2-methylisoquinolin-2-ium-5-sulfonic acid;2-methyl-5-nitroisoquinolin-2-ium?
The IUPAC name of 2-methylisoquinolin-2-ium;2-methylisoquinolin-2-ium-5-sulfonic acid;2-methyl-5-nitroisoquinolin-2-ium (CID 158055867) is 2-methylisoquinolin-2-ium;2-methylisoquinolin-2-ium-5-sulfonic acid;2-methyl-5-nitroisoquinolin-2-ium.
What is the SMILES notation for 2-methylisoquinolin-2-ium;2-methylisoquinolin-2-ium-5-sulfonic acid;2-methyl-5-nitroisoquinolin-2-ium?
The canonical SMILES for 2-methylisoquinolin-2-ium;2-methylisoquinolin-2-ium-5-sulfonic acid;2-methyl-5-nitroisoquinolin-2-ium is C[n+]1ccc2c(S(=O)(=O)O)cccc2c1.C[n+]1ccc2c([N+](=O)[O-])cccc2c1.C[n+]1ccc2ccccc2c1.
What is the InChIKey of 2-methylisoquinolin-2-ium;2-methylisoquinolin-2-ium-5-sulfonic acid;2-methyl-5-nitroisoquinolin-2-ium?
The InChIKey is FKAVNIZHGITCDA-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H9N2O2.C10H9NO3S.C10H10N/c1-11-6-5-9-8(7-11)3-2-4-10(9)12(13)14;1-11-6-5-9-8(7-11)3-2-4-10(9)15(12,13)14;1-11-7-6-9-4-2-3-5-10(9)8-11/h2-7H,1H3;2-7H,1H3;2-8H,1H3/q+1;;+1/p+1.
What are the key properties of 2-methylisoquinolin-2-ium;2-methylisoquinolin-2-ium-5-sulfonic acid;2-methyl-5-nitroisoquinolin-2-ium?
2-methylisoquinolin-2-ium;2-methylisoquinolin-2-ium-5-sulfonic acid;2-methyl-5-nitroisoquinolin-2-ium has a molecular weight of 557.65 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylisoquinolin-2-ium;2-methylisoquinolin-2-ium-5-sulfonic acid;2-methyl-5-nitroisoquinolin-2-ium is sourced from PubChem (CID 158055867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).