isoquinolin-2-ium;1-methylpiperidin-1-ium;methyl pyridin-1-ium-3-carboxylate;methyl quinolin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;pyridin-1-ium;quinoline-3-carboxylic acid;quinolin-1-ium;triethylazanium;trimethylazanium

C72H92N10O8+8 — CID 157389174

About isoquinolin-2-ium;1-methylpiperidin-1-ium;methyl pyridin-1-ium-3-carboxylate;methyl quinolin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;pyridin-1-ium;quinoline-3-carboxylic acid;quinolin-1-ium;triethylazanium;trimethylazanium

isoquinolin-2-ium;1-methylpiperidin-1-ium;methyl pyridin-1-ium-3-carboxylate;methyl quinolin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;pyridin-1-ium;quinoline-3-carboxylic acid;quinolin-1-ium;triethylazanium;trimethylazanium (PubChem CID 157389174) has the molecular formula C72H92N10O8+8 and a molecular weight of 1225.59 g/mol. Its IUPAC name is isoquinolin-2-ium;1-methylpiperidin-1-ium;methyl pyridin-1-ium-3-carboxylate;methyl quinolin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;pyridin-1-ium;quinoline-3-carboxylic acid;quinolin-1-ium;triethylazanium;trimethylazanium.

Molecular Properties

• Compound Name: isoquinolin-2-ium;1-methylpiperidin-1-ium;methyl pyridin-1-ium-3-carboxylate;methyl quinolin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;pyridin-1-ium;quinoline-3-carboxylic acid;quinolin-1-ium;triethylazanium;trimethylazanium
• PubChem CID: 157389174
• Molecular Formula: C72H92N10O8+8
• Molecular Weight: 1225.59 g/mol
• Exact Mass: 1224.71
• IUPAC Name: isoquinolin-2-ium;1-methylpiperidin-1-ium;methyl pyridin-1-ium-3-carboxylate;methyl quinolin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;pyridin-1-ium;quinoline-3-carboxylic acid;quinolin-1-ium;triethylazanium;trimethylazanium
• SMILES: CC[NH+](CC)CC.COC(=O)c1c[nH+]c2ccccc2c1.COC(=O)c1ccc[nH+]c1.C[NH+](C)C.C[NH+]1CCCCC1.O=C(O)c1cccnc1.O=C(O)c1cnc2ccccc2c1.c1cc[nH+]cc1.c1ccc2[nH+]cccc2c1.c1ccc2c[nH+]ccc2c1
• InChI: InChI=1S/C11H9NO2.C10H7NO2.2C9H7N.C7H7NO2.C6H5NO2.C6H13N.C6H15N.C5H5N.C3H9N/c1-14-11(13)9-6-8-4-2-3-5-10(8)12-7-9;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-10-7(9)6-3-2-4-8-5-6;8-6(9)5-2-1-3-7-4-5;1-7-5-3-2-4-6-7;1-4-7(5-2)6-3;1-2-4-6-5-3-1;1-4(2)3/h2-7H,1H3;1-6H,(H,12,13);2*1-7H;2-5H,1H3;1-4H,(H,8,9);2-6H2,1H3;4-6H2,1-3H3;1-5H;1-3H3/p+8
• InChIKey: BLUGFXFUCCXPEQ-UHFFFAOYSA-V
• XLogP: 6.63
• TPSA: 237.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1225.59
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of isoquinolin-2-ium;1-methylpiperidin-1-ium;methyl pyridin-1-ium-3-carboxylate;methyl quinolin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;pyridin-1-ium;quinoline-3-carboxylic acid;quinolin-1-ium;triethylazanium;trimethylazanium?

The IUPAC name of isoquinolin-2-ium;1-methylpiperidin-1-ium;methyl pyridin-1-ium-3-carboxylate;methyl quinolin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;pyridin-1-ium;quinoline-3-carboxylic acid;quinolin-1-ium;triethylazanium;trimethylazanium (CID 157389174) is isoquinolin-2-ium;1-methylpiperidin-1-ium;methyl pyridin-1-ium-3-carboxylate;methyl quinolin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;pyridin-1-ium;quinoline-3-carboxylic acid;quinolin-1-ium;triethylazanium;trimethylazanium.

What is the SMILES notation for isoquinolin-2-ium;1-methylpiperidin-1-ium;methyl pyridin-1-ium-3-carboxylate;methyl quinolin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;pyridin-1-ium;quinoline-3-carboxylic acid;quinolin-1-ium;triethylazanium;trimethylazanium?

The canonical SMILES for isoquinolin-2-ium;1-methylpiperidin-1-ium;methyl pyridin-1-ium-3-carboxylate;methyl quinolin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;pyridin-1-ium;quinoline-3-carboxylic acid;quinolin-1-ium;triethylazanium;trimethylazanium is CC[NH+](CC)CC.COC(=O)c1c[nH+]c2ccccc2c1.COC(=O)c1ccc[nH+]c1.C[NH+](C)C.C[NH+]1CCCCC1.O=C(O)c1cccnc1.O=C(O)c1cnc2ccccc2c1.c1cc[nH+]cc1.c1ccc2[nH+]cccc2c1.c1ccc2c[nH+]ccc2c1.

What is the InChIKey of isoquinolin-2-ium;1-methylpiperidin-1-ium;methyl pyridin-1-ium-3-carboxylate;methyl quinolin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;pyridin-1-ium;quinoline-3-carboxylic acid;quinolin-1-ium;triethylazanium;trimethylazanium?

The InChIKey is BLUGFXFUCCXPEQ-UHFFFAOYSA-V. The full InChI is InChI=1S/C11H9NO2.C10H7NO2.2C9H7N.C7H7NO2.C6H5NO2.C6H13N.C6H15N.C5H5N.C3H9N/c1-14-11(13)9-6-8-4-2-3-5-10(8)12-7-9;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-10-7(9)6-3-2-4-8-5-6;8-6(9)5-2-1-3-7-4-5;1-7-5-3-2-4-6-7;1-4-7(5-2)6-3;1-2-4-6-5-3-1;1-4(2)3/h2-7H,1H3;1-6H,(H,12,13);2*1-7H;2-5H,1H3;1-4H,(H,8,9);2-6H2,1H3;4-6H2,1-3H3;1-5H;1-3H3/p+8.

What are the key properties of isoquinolin-2-ium;1-methylpiperidin-1-ium;methyl pyridin-1-ium-3-carboxylate;methyl quinolin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;pyridin-1-ium;quinoline-3-carboxylic acid;quinolin-1-ium;triethylazanium;trimethylazanium?

isoquinolin-2-ium;1-methylpiperidin-1-ium;methyl pyridin-1-ium-3-carboxylate;methyl quinolin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;pyridin-1-ium;quinoline-3-carboxylic acid;quinolin-1-ium;triethylazanium;trimethylazanium has a molecular weight of 1225.59 g/mol, XLogP of 6.63, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for isoquinolin-2-ium;1-methylpiperidin-1-ium;methyl pyridin-1-ium-3-carboxylate;methyl quinolin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;pyridin-1-ium;quinoline-3-carboxylic acid;quinolin-1-ium;triethylazanium;trimethylazanium is sourced from PubChem (CID 157389174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).