methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-3-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]acetate iodide

C35H42IN3O10 — CID 134913989

About methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-3-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]acetate iodide

methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-3-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]acetate iodide (PubChem CID 134913989) has the molecular formula C35H42IN3O10 and a molecular weight of 791.64 g/mol. Its IUPAC name is methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-3-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]acetate iodide.

Molecular Properties

• Compound Name: methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-3-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]acetate iodide
• PubChem CID: 134913989
• Molecular Formula: C35H42IN3O10
• Molecular Weight: 791.64 g/mol
• Exact Mass: 791.19
• IUPAC Name: methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-3-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]acetate iodide
• SMILES: COC(=O)CN(CC(=O)OC)c1ccc(/C=C/c2cc[n+](C)cc2)cc1OCCOc1cccc(C)c1N(CC(=O)OC)CC(=O)OC.[I-]
• InChI: InChI=1S/C35H42N3O10.HI/c1-25-8-7-9-29(35(25)38(23-33(41)45-5)24-34(42)46-6)47-18-19-48-30-20-27(11-10-26-14-16-36(2)17-15-26)12-13-28(30)37(21-31(39)43-3)22-32(40)44-4;/h7-17,20H,18-19,21-24H2,1-6H3;1H/q+1;/p-1
• InChIKey: UBKIRNLMYVCDHY-UHFFFAOYSA-M
• XLogP: -0.24
• TPSA: 134.02 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.64
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-3-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]acetate iodide?

The IUPAC name of methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-3-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]acetate iodide (CID 134913989) is methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-3-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]acetate iodide.

What is the SMILES notation for methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-3-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]acetate iodide?

The canonical SMILES for methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-3-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]acetate iodide is COC(=O)CN(CC(=O)OC)c1ccc(/C=C/c2cc[n+](C)cc2)cc1OCCOc1cccc(C)c1N(CC(=O)OC)CC(=O)OC.[I-].

What is the InChIKey of methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-3-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]acetate iodide?

The InChIKey is UBKIRNLMYVCDHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H42N3O10.HI/c1-25-8-7-9-29(35(25)38(23-33(41)45-5)24-34(42)46-6)47-18-19-48-30-20-27(11-10-26-14-16-36(2)17-15-26)12-13-28(30)37(21-31(39)43-3)22-32(40)44-4;/h7-17,20H,18-19,21-24H2,1-6H3;1H/q+1;/p-1.

What are the key properties of methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-3-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]acetate iodide?

methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-3-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]acetate iodide has a molecular weight of 791.64 g/mol, XLogP of -0.24, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-3-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]acetate iodide is sourced from PubChem (CID 134913989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).