[6-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]amino]-5-[6-[5-fluoro-2-[[3-(4-methoxyphenyl)-2,4-dioxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-6-oxohexyl]-trimethylazanium

C45H58FN5O9+2 — CID 123199783

About [6-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]amino]-5-[6-[5-fluoro-2-[[3-(4-methoxyphenyl)-2,4-dioxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-6-oxohexyl]-trimethylazanium

[6-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]amino]-5-[6-[5-fluoro-2-[[3-(4-methoxyphenyl)-2,4-dioxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-6-oxohexyl]-trimethylazanium (PubChem CID 123199783) has the molecular formula C45H58FN5O9+2 and a molecular weight of 831.98 g/mol. Its IUPAC name is [6-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]amino]-5-[6-[5-fluoro-2-[[3-(4-methoxyphenyl)-2,4-dioxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-6-oxohexyl]-trimethylazanium.

Molecular Properties

• Compound Name: [6-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]amino]-5-[6-[5-fluoro-2-[[3-(4-methoxyphenyl)-2,4-dioxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-6-oxohexyl]-trimethylazanium
• PubChem CID: 123199783
• Molecular Formula: C45H58FN5O9+2
• Molecular Weight: 831.98 g/mol
• Exact Mass: 831.42
• IUPAC Name: [6-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]amino]-5-[6-[5-fluoro-2-[[3-(4-methoxyphenyl)-2,4-dioxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-6-oxohexyl]-trimethylazanium
• SMILES: COc1ccc(C2C(=O)C(=CC3=[N+](CCCCCC(=O)NC(CCCC[N+](C)(C)C)C(=O)NCCCC(=O)On4c(O)ccc4O)c4ccc(F)cc4C3(C)C)C2=O)cc1
• InChI: InChI=1S/C45H56FN5O9/c1-45(2)33-27-30(46)18-21-35(33)49(36(45)28-32-42(56)41(43(32)57)29-16-19-31(59-6)20-17-29)25-10-7-8-14-37(52)48-34(13-9-11-26-51(3,4)5)44(58)47-24-12-15-40(55)60-50-38(53)22-23-39(50)54/h16-23,27-28,34,41H,7-15,24-26H2,1-6H3,(H2-,47,48,52,56,57,58)/p+2
• InChIKey: VSUACQVLZURCRQ-UHFFFAOYSA-P
• XLogP: 4.76
• TPSA: 176.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	831.98
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]amino]-5-[6-[5-fluoro-2-[[3-(4-methoxyphenyl)-2,4-dioxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-6-oxohexyl]-trimethylazanium?

The IUPAC name of [6-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]amino]-5-[6-[5-fluoro-2-[[3-(4-methoxyphenyl)-2,4-dioxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-6-oxohexyl]-trimethylazanium (CID 123199783) is [6-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]amino]-5-[6-[5-fluoro-2-[[3-(4-methoxyphenyl)-2,4-dioxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-6-oxohexyl]-trimethylazanium.

What is the SMILES notation for [6-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]amino]-5-[6-[5-fluoro-2-[[3-(4-methoxyphenyl)-2,4-dioxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-6-oxohexyl]-trimethylazanium?

The canonical SMILES for [6-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]amino]-5-[6-[5-fluoro-2-[[3-(4-methoxyphenyl)-2,4-dioxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-6-oxohexyl]-trimethylazanium is COc1ccc(C2C(=O)C(=CC3=[N+](CCCCCC(=O)NC(CCCC[N+](C)(C)C)C(=O)NCCCC(=O)On4c(O)ccc4O)c4ccc(F)cc4C3(C)C)C2=O)cc1.

What is the InChIKey of [6-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]amino]-5-[6-[5-fluoro-2-[[3-(4-methoxyphenyl)-2,4-dioxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-6-oxohexyl]-trimethylazanium?

The InChIKey is VSUACQVLZURCRQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C45H56FN5O9/c1-45(2)33-27-30(46)18-21-35(33)49(36(45)28-32-42(56)41(43(32)57)29-16-19-31(59-6)20-17-29)25-10-7-8-14-37(52)48-34(13-9-11-26-51(3,4)5)44(58)47-24-12-15-40(55)60-50-38(53)22-23-39(50)54/h16-23,27-28,34,41H,7-15,24-26H2,1-6H3,(H2-,47,48,52,56,57,58)/p+2.

What are the key properties of [6-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]amino]-5-[6-[5-fluoro-2-[[3-(4-methoxyphenyl)-2,4-dioxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-6-oxohexyl]-trimethylazanium?

[6-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]amino]-5-[6-[5-fluoro-2-[[3-(4-methoxyphenyl)-2,4-dioxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-6-oxohexyl]-trimethylazanium has a molecular weight of 831.98 g/mol, XLogP of 4.76, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]amino]-5-[6-[5-fluoro-2-[[3-(4-methoxyphenyl)-2,4-dioxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-6-oxohexyl]-trimethylazanium is sourced from PubChem (CID 123199783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).