ethane;1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylic acid;2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methyl 1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylate;methyl 2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate;methyl 1,5,6,7,8-pentamethylisoquinoline-4-carboxylate;propane

C101H149N5O10 — CID 158154744

About ethane;1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylic acid;2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methyl 1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylate;methyl 2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate;methyl 1,5,6,7,8-pentamethylisoquinoline-4-carboxylate;propane

ethane;1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylic acid;2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methyl 1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylate;methyl 2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate;methyl 1,5,6,7,8-pentamethylisoquinoline-4-carboxylate;propane (PubChem CID 158154744) has the molecular formula C101H149N5O10 and a molecular weight of 1593.33 g/mol. Its IUPAC name is ethane;1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylic acid;2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methyl 1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylate;methyl 2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate;methyl 1,5,6,7,8-pentamethylisoquinoline-4-carboxylate;propane.

Molecular Properties

• Compound Name: ethane;1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylic acid;2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methyl 1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylate;methyl 2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate;methyl 1,5,6,7,8-pentamethylisoquinoline-4-carboxylate;propane
• PubChem CID: 158154744
• Molecular Formula: C101H149N5O10
• Molecular Weight: 1593.33 g/mol
• Exact Mass: 1592.13
• IUPAC Name: ethane;1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylic acid;2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methyl 1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylate;methyl 2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate;methyl 1,5,6,7,8-pentamethylisoquinoline-4-carboxylate;propane
• SMILES: CC.CCC.CCC.CCC.CCC.CCC.CCc1ncc(C(=O)O)c2c(C)c(C)c(C)c(C)c12.CCc1ncc(C(=O)OC)c2c(C)c(C)c(C)c(C)c12.CCc1ncc(CC(=O)O)c2c(C)c(C)c(C)c(C)c12.CCc1ncc(CC(=O)OC)c2c(C)c(C)c(C)c(C)c12.COC(=O)c1cnc(C)c2c(C)c(C)c(C)c(C)c12
• InChI: InChI=1S/C18H23NO2.2C17H21NO2.2C16H19NO2.5C3H8.C2H6/c1-7-15-18-13(5)11(3)10(2)12(4)17(18)14(9-19-15)8-16(20)21-6;1-7-14-16-12(5)10(3)9(2)11(4)15(16)13(8-18-14)17(19)20-6;1-6-14-17-12(5)10(3)9(2)11(4)16(17)13(8-18-14)7-15(19)20;1-8-9(2)11(4)15-13(16(18)19-6)7-17-12(5)14(15)10(8)3;1-6-13-15-11(5)9(3)8(2)10(4)14(15)12(7-17-13)16(18)19;5*1-3-2;1-2/h9H,7-8H2,1-6H3;8H,7H2,1-6H3;8H,6-7H2,1-5H3,(H,19,20);7H,1-6H3;7H,6H2,1-5H3,(H,18,19);5*3H2,1-2H3;1-2H3
• InChIKey: FVNSLTWWZKKTIL-UHFFFAOYSA-N
• XLogP: 26.62
• TPSA: 217.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1593.33
LogP ≤ 5	26.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylic acid;2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methyl 1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylate;methyl 2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate;methyl 1,5,6,7,8-pentamethylisoquinoline-4-carboxylate;propane?

The IUPAC name of ethane;1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylic acid;2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methyl 1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylate;methyl 2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate;methyl 1,5,6,7,8-pentamethylisoquinoline-4-carboxylate;propane (CID 158154744) is ethane;1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylic acid;2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methyl 1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylate;methyl 2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate;methyl 1,5,6,7,8-pentamethylisoquinoline-4-carboxylate;propane.

What is the SMILES notation for ethane;1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylic acid;2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methyl 1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylate;methyl 2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate;methyl 1,5,6,7,8-pentamethylisoquinoline-4-carboxylate;propane?

The canonical SMILES for ethane;1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylic acid;2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methyl 1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylate;methyl 2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate;methyl 1,5,6,7,8-pentamethylisoquinoline-4-carboxylate;propane is CC.CCC.CCC.CCC.CCC.CCC.CCc1ncc(C(=O)O)c2c(C)c(C)c(C)c(C)c12.CCc1ncc(C(=O)OC)c2c(C)c(C)c(C)c(C)c12.CCc1ncc(CC(=O)O)c2c(C)c(C)c(C)c(C)c12.CCc1ncc(CC(=O)OC)c2c(C)c(C)c(C)c(C)c12.COC(=O)c1cnc(C)c2c(C)c(C)c(C)c(C)c12.

What is the InChIKey of ethane;1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylic acid;2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methyl 1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylate;methyl 2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate;methyl 1,5,6,7,8-pentamethylisoquinoline-4-carboxylate;propane?

The InChIKey is FVNSLTWWZKKTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2.2C17H21NO2.2C16H19NO2.5C3H8.C2H6/c1-7-15-18-13(5)11(3)10(2)12(4)17(18)14(9-19-15)8-16(20)21-6;1-7-14-16-12(5)10(3)9(2)11(4)15(16)13(8-18-14)17(19)20-6;1-6-14-17-12(5)10(3)9(2)11(4)16(17)13(8-18-14)7-15(19)20;1-8-9(2)11(4)15-13(16(18)19-6)7-17-12(5)14(15)10(8)3;1-6-13-15-11(5)9(3)8(2)10(4)14(15)12(7-17-13)16(18)19;5*1-3-2;1-2/h9H,7-8H2,1-6H3;8H,7H2,1-6H3;8H,6-7H2,1-5H3,(H,19,20);7H,1-6H3;7H,6H2,1-5H3,(H,18,19);5*3H2,1-2H3;1-2H3.

What are the key properties of ethane;1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylic acid;2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methyl 1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylate;methyl 2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate;methyl 1,5,6,7,8-pentamethylisoquinoline-4-carboxylate;propane?

ethane;1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylic acid;2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methyl 1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylate;methyl 2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate;methyl 1,5,6,7,8-pentamethylisoquinoline-4-carboxylate;propane has a molecular weight of 1593.33 g/mol, XLogP of 26.62, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylic acid;2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methyl 1-ethyl-5,6,7,8-tetramethylisoquinoline-4-carboxylate;methyl 2-(1-ethyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate;methyl 1,5,6,7,8-pentamethylisoquinoline-4-carboxylate;propane is sourced from PubChem (CID 158154744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).