5-[4-[(Z)-1-amino-3-(3-hydroxy-3-methylbutyl)iminobut-1-en-2-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methanone;methyl formate

C41H56ClF2N8O6+ — CID 166474333

About 5-[4-[(Z)-1-amino-3-(3-hydroxy-3-methylbutyl)iminobut-1-en-2-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methanone;methyl formate

5-[4-[(Z)-1-amino-3-(3-hydroxy-3-methylbutyl)iminobut-1-en-2-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methanone;methyl formate (PubChem CID 166474333) has the molecular formula C41H56ClF2N8O6+ and a molecular weight of 830.40 g/mol. Its IUPAC name is 5-[4-[(Z)-1-amino-3-(3-hydroxy-3-methylbutyl)iminobut-1-en-2-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methanone;methyl formate.

Molecular Properties

• Compound Name: 5-[4-[(Z)-1-amino-3-(3-hydroxy-3-methylbutyl)iminobut-1-en-2-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methanone;methyl formate
• PubChem CID: 166474333
• Molecular Formula: C41H56ClF2N8O6+
• Molecular Weight: 830.40 g/mol
• Exact Mass: 829.40
• IUPAC Name: 5-[4-[(Z)-1-amino-3-(3-hydroxy-3-methylbutyl)iminobut-1-en-2-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methanone;methyl formate
• SMILES: CC(=N\CCC(C)(C)O)/C(=C\N)c1ccc(-c2cnc(C=O)n2C)c(F)c1F.CNc1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCC[N+]3(C)C)CC2)c(Cl)c1.COC=O
• InChI: InChI=1S/C20H24F2N4O2.C19H27ClN4O2.C2H4O2/c1-12(24-8-7-20(2,3)28)15(9-23)13-5-6-14(19(22)18(13)21)16-10-25-17(11-27)26(16)4;1-21-14-6-7-15(16(20)13-14)18(25)22-8-10-23(11-9-22)19(26)17-5-4-12-24(17,2)3;1-4-2-3/h5-6,9-11,28H,7-8,23H2,1-4H3;6-7,13,17H,4-5,8-12H2,1-3H3;2H,1H3/p+1/b15-9+,24-12+;;/t;17-;/m.0./s1
• InChIKey: CSEDMAVONKUMGV-YSJWRCELSA-O
• XLogP: 4.79
• TPSA: 172.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.40
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(Z)-1-amino-3-(3-hydroxy-3-methylbutyl)iminobut-1-en-2-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methanone;methyl formate?

The IUPAC name of 5-[4-[(Z)-1-amino-3-(3-hydroxy-3-methylbutyl)iminobut-1-en-2-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methanone;methyl formate (CID 166474333) is 5-[4-[(Z)-1-amino-3-(3-hydroxy-3-methylbutyl)iminobut-1-en-2-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methanone;methyl formate.

What is the SMILES notation for 5-[4-[(Z)-1-amino-3-(3-hydroxy-3-methylbutyl)iminobut-1-en-2-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methanone;methyl formate?

The canonical SMILES for 5-[4-[(Z)-1-amino-3-(3-hydroxy-3-methylbutyl)iminobut-1-en-2-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methanone;methyl formate is CC(=N\CCC(C)(C)O)/C(=C\N)c1ccc(-c2cnc(C=O)n2C)c(F)c1F.CNc1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCC[N+]3(C)C)CC2)c(Cl)c1.COC=O.

What is the InChIKey of 5-[4-[(Z)-1-amino-3-(3-hydroxy-3-methylbutyl)iminobut-1-en-2-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methanone;methyl formate?

The InChIKey is CSEDMAVONKUMGV-YSJWRCELSA-O. The full InChI is InChI=1S/C20H24F2N4O2.C19H27ClN4O2.C2H4O2/c1-12(24-8-7-20(2,3)28)15(9-23)13-5-6-14(19(22)18(13)21)16-10-25-17(11-27)26(16)4;1-21-14-6-7-15(16(20)13-14)18(25)22-8-10-23(11-9-22)19(26)17-5-4-12-24(17,2)3;1-4-2-3/h5-6,9-11,28H,7-8,23H2,1-4H3;6-7,13,17H,4-5,8-12H2,1-3H3;2H,1H3/p+1/b15-9+,24-12+;;/t;17-;/m.0./s1.

What are the key properties of 5-[4-[(Z)-1-amino-3-(3-hydroxy-3-methylbutyl)iminobut-1-en-2-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methanone;methyl formate?

5-[4-[(Z)-1-amino-3-(3-hydroxy-3-methylbutyl)iminobut-1-en-2-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methanone;methyl formate has a molecular weight of 830.40 g/mol, XLogP of 4.79, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(Z)-1-amino-3-(3-hydroxy-3-methylbutyl)iminobut-1-en-2-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methanone;methyl formate is sourced from PubChem (CID 166474333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).