methane;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate)

C135H144N12O27+6 — CID 157498894

About methane;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate)

methane;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate) (PubChem CID 157498894) has the molecular formula C135H144N12O27+6 and a molecular weight of 2366.69 g/mol. Its IUPAC name is methane;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate).

Molecular Properties

• Compound Name: methane;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate)
• PubChem CID: 157498894
• Molecular Formula: C135H144N12O27+6
• Molecular Weight: 2366.69 g/mol
• Exact Mass: 2365.02
• IUPAC Name: methane;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate)
• SMILES: C.C.C.C.C.C.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2ccccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2ccccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2ccccc2n1COC(=O)c1ccc[n+](C)c1
• InChI: InChI=1S/3C25H23N2O5.3C18H17N2O4.6CH4/c3*1-26-12-6-9-19(15-26)24(28)32-17-27-22-11-10-21(31-16-18-7-4-3-5-8-18)13-20(22)14-23(27)25(29)30-2;3*1-19-9-5-7-14(11-19)17(21)24-12-20-15-8-4-3-6-13(15)10-16(20)18(22)23-2;;;;;;/h3*3-15H,16-17H2,1-2H3;3*3-11H,12H2,1-2H3;6*1H4/q6*+1
• InChIKey: BYDZWKDXCVLFKV-UHFFFAOYSA-N
• XLogP: 20.95
• TPSA: 396.15 Ų
• H-Bond Acceptors: 33
• Rotatable Bonds: 33
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2366.69
LogP ≤ 5	20.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate)?

The IUPAC name of methane;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate) (CID 157498894) is methane;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate).

What is the SMILES notation for methane;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate)?

The canonical SMILES for methane;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate) is C.C.C.C.C.C.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2ccccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2ccccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2ccccc2n1COC(=O)c1ccc[n+](C)c1.

What is the InChIKey of methane;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate)?

The InChIKey is BYDZWKDXCVLFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C25H23N2O5.3C18H17N2O4.6CH4/c3*1-26-12-6-9-19(15-26)24(28)32-17-27-22-11-10-21(31-16-18-7-4-3-5-8-18)13-20(22)14-23(27)25(29)30-2;3*1-19-9-5-7-14(11-19)17(21)24-12-20-15-8-4-3-6-13(15)10-16(20)18(22)23-2;;;;;;/h3*3-15H,16-17H2,1-2H3;3*3-11H,12H2,1-2H3;6*1H4/q6*+1;;;;;;.

What are the key properties of methane;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate)?

methane;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate) has a molecular weight of 2366.69 g/mol, XLogP of 20.95, 33 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for methane;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate) is sourced from PubChem (CID 157498894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).