methane;(5-nitroindol-1-yl)methyl 1-methylquinolin-1-ium-3-carboxylate;tetrakis((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium

C138H146N14O20+6 — CID 157329733

About methane;(5-nitroindol-1-yl)methyl 1-methylquinolin-1-ium-3-carboxylate;tetrakis((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium

methane;(5-nitroindol-1-yl)methyl 1-methylquinolin-1-ium-3-carboxylate;tetrakis((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium (PubChem CID 157329733) has the molecular formula C138H146N14O20+6 and a molecular weight of 2320.76 g/mol. Its IUPAC name is methane;(5-nitroindol-1-yl)methyl 1-methylquinolin-1-ium-3-carboxylate;tetrakis((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium.

Molecular Properties

• Compound Name: methane;(5-nitroindol-1-yl)methyl 1-methylquinolin-1-ium-3-carboxylate;tetrakis((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium
• PubChem CID: 157329733
• Molecular Formula: C138H146N14O20+6
• Molecular Weight: 2320.76 g/mol
• Exact Mass: 2319.08
• IUPAC Name: methane;(5-nitroindol-1-yl)methyl 1-methylquinolin-1-ium-3-carboxylate;tetrakis((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium
• SMILES: C.C.C.C.C.C.C[N+](C)(C)c1ccc(CC(=O)OCn2ccc3cc([N+](=O)[O-])ccc32)cc1.C[n+]1cc(C(=O)OCn2ccc3cc([N+](=O)[O-])ccc32)cc2ccccc21.C[n+]1cccc(C(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)c1.C[n+]1cccc(C(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)c1.C[n+]1cccc(C(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)c1.C[n+]1cccc(C(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)c1
• InChI: InChI=1S/4C23H21N2O3.C20H16N3O4.C20H22N3O4.6CH4/c4*1-24-12-5-8-20(15-24)23(26)28-17-25-13-11-19-14-21(9-10-22(19)25)27-16-18-6-3-2-4-7-18;1-21-12-16(10-14-4-2-3-5-18(14)21)20(24)27-13-22-9-8-15-11-17(23(25)26)6-7-19(15)22;1-23(2,3)18-7-4-15(5-8-18)12-20(24)27-14-21-11-10-16-13-17(22(25)26)6-9-19(16)21;;;;;;/h4*2-15H,16-17H2,1H3;2-12H,13H2,1H3;4-11,13H,12,14H2,1-3H3;6*1H4/q6*+1
• InChIKey: BFDLWOUKQJRQID-UHFFFAOYSA-N
• XLogP: 26.09
• TPSA: 329.98 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 34
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2320.76
LogP ≤ 5	26.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;(5-nitroindol-1-yl)methyl 1-methylquinolin-1-ium-3-carboxylate;tetrakis((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium?

The IUPAC name of methane;(5-nitroindol-1-yl)methyl 1-methylquinolin-1-ium-3-carboxylate;tetrakis((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium (CID 157329733) is methane;(5-nitroindol-1-yl)methyl 1-methylquinolin-1-ium-3-carboxylate;tetrakis((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium.

What is the SMILES notation for methane;(5-nitroindol-1-yl)methyl 1-methylquinolin-1-ium-3-carboxylate;tetrakis((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium?

The canonical SMILES for methane;(5-nitroindol-1-yl)methyl 1-methylquinolin-1-ium-3-carboxylate;tetrakis((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium is C.C.C.C.C.C.C[N+](C)(C)c1ccc(CC(=O)OCn2ccc3cc([N+](=O)[O-])ccc32)cc1.C[n+]1cc(C(=O)OCn2ccc3cc([N+](=O)[O-])ccc32)cc2ccccc21.C[n+]1cccc(C(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)c1.C[n+]1cccc(C(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)c1.C[n+]1cccc(C(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)c1.C[n+]1cccc(C(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)c1.

What is the InChIKey of methane;(5-nitroindol-1-yl)methyl 1-methylquinolin-1-ium-3-carboxylate;tetrakis((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium?

The InChIKey is BFDLWOUKQJRQID-UHFFFAOYSA-N. The full InChI is InChI=1S/4C23H21N2O3.C20H16N3O4.C20H22N3O4.6CH4/c4*1-24-12-5-8-20(15-24)23(26)28-17-25-13-11-19-14-21(9-10-22(19)25)27-16-18-6-3-2-4-7-18;1-21-12-16(10-14-4-2-3-5-18(14)21)20(24)27-13-22-9-8-15-11-17(23(25)26)6-7-19(15)22;1-23(2,3)18-7-4-15(5-8-18)12-20(24)27-14-21-11-10-16-13-17(22(25)26)6-9-19(16)21;;;;;;/h4*2-15H,16-17H2,1H3;2-12H,13H2,1H3;4-11,13H,12,14H2,1-3H3;6*1H4/q6*+1;;;;;;.

What are the key properties of methane;(5-nitroindol-1-yl)methyl 1-methylquinolin-1-ium-3-carboxylate;tetrakis((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium?

methane;(5-nitroindol-1-yl)methyl 1-methylquinolin-1-ium-3-carboxylate;tetrakis((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium has a molecular weight of 2320.76 g/mol, XLogP of 26.09, 34 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for methane;(5-nitroindol-1-yl)methyl 1-methylquinolin-1-ium-3-carboxylate;tetrakis((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium is sourced from PubChem (CID 157329733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).