[2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-1-methyl-2-(4-methylphenyl)-3-phenyl-5-propan-2-ylpyrrol-1-ium-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-2,3-dihydropyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate

C78H90FN4O15+ — CID 123444176

IUPAC[2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-1-methyl-2-(4-methylphenyl)-3-phenyl-5-propan-2-ylpyrrol-1-ium-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-2,3-dihydropyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate
SMILESCc1ccc(C2=C(c3ccccc3)C(C(=O)NC3=CCCC=C3)=C(C(C)C)[N+]2(C)CCC2CC(OC(=O)OCCOCCOCCOCCOC(=O)OC3CC(=O)OC(CCN4C(C(C)C)=C(C(=O)Nc5ccccc5)C(c5ccccc5)C4c4ccc(F)cc4)C3)CC(=O)O2)cc1
InChIInChI=1S/C78H89FN4O15/c1-51(2)71-69(75(86)80-59-23-15-9-16-24-59)67(54-19-11-7-12-20-54)72(56-31-33-58(79)34-32-56)82(71)37-35-61-47-63(49-65(84)95-61)97-77(88)93-45-43-91-41-39-90-40-42-92-44-46-94-78(89)98-64-48-62(96-66(85)50-64)36-38-83(6)73(52(3)4)70(76(87)81-60-25-17-10-18-26-60)68(55-21-13-8-14-22-55)74(83)57-29-27-53(5)28-30-57/h7-9,11-17,19-34,51-52,61-64,67,72H,10,18,35-50H2,1-6H3,(H-,80,81,86,87)/p+1
InChIKeyWOYMFGNNAVVWIX-UHFFFAOYSA-O
MW1342.59 g/mol
LogP13.40
Rot. Bonds30

About [2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-1-methyl-2-(4-methylphenyl)-3-phenyl-5-propan-2-ylpyrrol-1-ium-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-2,3-dihydropyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate

[2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-1-methyl-2-(4-methylphenyl)-3-phenyl-5-propan-2-ylpyrrol-1-ium-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-2,3-dihydropyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate (PubChem CID 123444176) has the molecular formula C78H90FN4O15+ and a molecular weight of 1342.59 g/mol. Its IUPAC name is [2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-1-methyl-2-(4-methylphenyl)-3-phenyl-5-propan-2-ylpyrrol-1-ium-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-2,3-dihydropyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate.

Molecular Properties

Compound Name[2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-1-methyl-2-(4-methylphenyl)-3-phenyl-5-propan-2-ylpyrrol-1-ium-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-2,3-dihydropyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate
PubChem CID123444176
Molecular FormulaC78H90FN4O15+
Molecular Weight1342.59 g/mol
Exact Mass1341.64
IUPAC Name[2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-1-methyl-2-(4-methylphenyl)-3-phenyl-5-propan-2-ylpyrrol-1-ium-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-2,3-dihydropyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate
SMILESCc1ccc(C2=C(c3ccccc3)C(C(=O)NC3=CCCC=C3)=C(C(C)C)[N+]2(C)CCC2CC(OC(=O)OCCOCCOCCOCCOC(=O)OC3CC(=O)OC(CCN4C(C(C)C)=C(C(=O)Nc5ccccc5)C(c5ccccc5)C4c4ccc(F)cc4)C3)CC(=O)O2)cc1
InChIInChI=1S/C78H89FN4O15/c1-51(2)71-69(75(86)80-59-23-15-9-16-24-59)67(54-19-11-7-12-20-54)72(56-31-33-58(79)34-32-56)82(71)37-35-61-47-63(49-65(84)95-61)97-77(88)93-45-43-91-41-39-90-40-42-92-44-46-94-78(89)98-64-48-62(96-66(85)50-64)36-38-83(6)73(52(3)4)70(76(87)81-60-25-17-10-18-26-60)68(55-21-13-8-14-22-55)74(83)57-29-27-53(5)28-30-57/h7-9,11-17,19-34,51-52,61-64,67,72H,10,18,35-50H2,1-6H3,(H-,80,81,86,87)/p+1
InChIKeyWOYMFGNNAVVWIX-UHFFFAOYSA-O
XLogP13.40
TPSA212.79 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001342.59
LogP ≤ 513.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-1-methyl-2-(4-methylphenyl)-3-phenyl-5-propan-2-ylpyrrol-1-ium-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-2,3-dihydropyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate?
The IUPAC name of [2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-1-methyl-2-(4-methylphenyl)-3-phenyl-5-propan-2-ylpyrrol-1-ium-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-2,3-dihydropyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate (CID 123444176) is [2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-1-methyl-2-(4-methylphenyl)-3-phenyl-5-propan-2-ylpyrrol-1-ium-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-2,3-dihydropyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate.
What is the SMILES notation for [2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-1-methyl-2-(4-methylphenyl)-3-phenyl-5-propan-2-ylpyrrol-1-ium-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-2,3-dihydropyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate?
The canonical SMILES for [2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-1-methyl-2-(4-methylphenyl)-3-phenyl-5-propan-2-ylpyrrol-1-ium-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-2,3-dihydropyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate is Cc1ccc(C2=C(c3ccccc3)C(C(=O)NC3=CCCC=C3)=C(C(C)C)[N+]2(C)CCC2CC(OC(=O)OCCOCCOCCOCCOC(=O)OC3CC(=O)OC(CCN4C(C(C)C)=C(C(=O)Nc5ccccc5)C(c5ccccc5)C4c4ccc(F)cc4)C3)CC(=O)O2)cc1.
What is the InChIKey of [2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-1-methyl-2-(4-methylphenyl)-3-phenyl-5-propan-2-ylpyrrol-1-ium-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-2,3-dihydropyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate?
The InChIKey is WOYMFGNNAVVWIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C78H89FN4O15/c1-51(2)71-69(75(86)80-59-23-15-9-16-24-59)67(54-19-11-7-12-20-54)72(56-31-33-58(79)34-32-56)82(71)37-35-61-47-63(49-65(84)95-61)97-77(88)93-45-43-91-41-39-90-40-42-92-44-46-94-78(89)98-64-48-62(96-66(85)50-64)36-38-83(6)73(52(3)4)70(76(87)81-60-25-17-10-18-26-60)68(55-21-13-8-14-22-55)74(83)57-29-27-53(5)28-30-57/h7-9,11-17,19-34,51-52,61-64,67,72H,10,18,35-50H2,1-6H3,(H-,80,81,86,87)/p+1.
What are the key properties of [2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-1-methyl-2-(4-methylphenyl)-3-phenyl-5-propan-2-ylpyrrol-1-ium-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-2,3-dihydropyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate?
[2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-1-methyl-2-(4-methylphenyl)-3-phenyl-5-propan-2-ylpyrrol-1-ium-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-2,3-dihydropyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate has a molecular weight of 1342.59 g/mol, XLogP of 13.40, 30 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-1-methyl-2-(4-methylphenyl)-3-phenyl-5-propan-2-ylpyrrol-1-ium-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-2,3-dihydropyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate is sourced from PubChem (CID 123444176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).