bis[4-(3-methylimidazol-3-ium-1-yl)butyl] 4-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]-5-[3-[4-(3-methylimidazol-3-ium-1-yl)butyl]carbazol-9-yl]benzene-1,2-dicarboxylate

C63H70N10O4+4 — CID 140821466

IUPACbis[4-(3-methylimidazol-3-ium-1-yl)butyl] 4-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]-5-[3-[4-(3-methylimidazol-3-ium-1-yl)butyl]carbazol-9-yl]benzene-1,2-dicarboxylate
SMILESC[n+]1ccn(CCCCOC(=O)c2cc(-n3c4ccccc4c4cc(CCCCn5cc[nH+]c5)ccc43)c(-n3c4ccccc4c4cc(CCCCn5cc[n+](C)c5)ccc43)cc2C(=O)OCCCCn2cc[n+](C)c2)c1
InChIInChI=1S/C63H69N10O4/c1-65-32-35-69(45-65)28-11-9-17-49-23-25-59-53(41-49)51-19-5-7-21-57(51)73(59)61-43-55(63(75)77-39-15-13-30-71-37-34-67(3)47-71)54(62(74)76-38-14-12-29-70-36-33-66(2)46-70)42-60(61)72-56-20-6-4-18-50(56)52-40-48(22-24-58(52)72)16-8-10-27-68-31-26-64-44-68/h4-7,18-26,31-37,40-47H,8-17,27-30,38-39H2,1-3H3/q+3/p+1
InChIKeyGMAXAQODYKBKAB-UHFFFAOYSA-O
MW1031.32 g/mol
LogP9.69
Rot. Bonds24

About bis[4-(3-methylimidazol-3-ium-1-yl)butyl] 4-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]-5-[3-[4-(3-methylimidazol-3-ium-1-yl)butyl]carbazol-9-yl]benzene-1,2-dicarboxylate

bis[4-(3-methylimidazol-3-ium-1-yl)butyl] 4-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]-5-[3-[4-(3-methylimidazol-3-ium-1-yl)butyl]carbazol-9-yl]benzene-1,2-dicarboxylate (PubChem CID 140821466) has the molecular formula C63H70N10O4+4 and a molecular weight of 1031.32 g/mol. Its IUPAC name is bis[4-(3-methylimidazol-3-ium-1-yl)butyl] 4-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]-5-[3-[4-(3-methylimidazol-3-ium-1-yl)butyl]carbazol-9-yl]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[4-(3-methylimidazol-3-ium-1-yl)butyl] 4-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]-5-[3-[4-(3-methylimidazol-3-ium-1-yl)butyl]carbazol-9-yl]benzene-1,2-dicarboxylate
PubChem CID140821466
Molecular FormulaC63H70N10O4+4
Molecular Weight1031.32 g/mol
Exact Mass1030.56
IUPAC Namebis[4-(3-methylimidazol-3-ium-1-yl)butyl] 4-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]-5-[3-[4-(3-methylimidazol-3-ium-1-yl)butyl]carbazol-9-yl]benzene-1,2-dicarboxylate
SMILESC[n+]1ccn(CCCCOC(=O)c2cc(-n3c4ccccc4c4cc(CCCCn5cc[nH+]c5)ccc43)c(-n3c4ccccc4c4cc(CCCCn5cc[n+](C)c5)ccc43)cc2C(=O)OCCCCn2cc[n+](C)c2)c1
InChIInChI=1S/C63H69N10O4/c1-65-32-35-69(45-65)28-11-9-17-49-23-25-59-53(41-49)51-19-5-7-21-57(51)73(59)61-43-55(63(75)77-39-15-13-30-71-37-34-67(3)47-71)54(62(74)76-38-14-12-29-70-36-33-66(2)46-70)42-60(61)72-56-20-6-4-18-50(56)52-40-48(22-24-58(52)72)16-8-10-27-68-31-26-64-44-68/h4-7,18-26,31-37,40-47H,8-17,27-30,38-39H2,1-3H3/q+3/p+1
InChIKeyGMAXAQODYKBKAB-UHFFFAOYSA-O
XLogP9.69
TPSA107.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.32
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 9-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57395486
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CID 75410795
methyl 1-[5-[3-[[2-[3-(dimethylamino)propyl]-3H-benzimidazole-5-carbonyl]amino]phenyl]-2-pyridinyl]-2-methylbenzimidazole-5-carboxylate
CID 137632770
methyl 2-methyl-1-[5-[3-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]phenyl]-2-pyridinyl]benzimidazole-5-carboxylate
CID 137636725
methyl 1-[3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzimidazole-5-carboxylate
CID 44211812
Ethyl 2-(9-ethyl-9H-carbazol-3-yl)-1-[2-(pyrrolidin-1-yl)ethyl]-1H-benzimidazole-5-carboxylate
CID 76282712
bis[6-fluoro-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate
CID 67885846
bis[7-fluoro-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate
CID 67885862
bis[1-(5-fluoro-1-methylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)-2-oxopropyl] (Z)-but-2-enedioate
CID 70048691
2-[5-methyl-3-oxo-1-(trifluoromethyl)-6H-furo[3,4-e]indol-1-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile;2-[5-methyl-3-oxo-1-(trifluoromethyl)-6H-furo[3,4-e]indol-1-yl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 157696019
2-bromo-6-(trifluoromethyl)-1H-benzimidazole;N-hydroxy-1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxamide;methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate
CID 159192820
6-fluoro-4-[4-[(1R)-1-(4,5,6-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 160897436

Frequently Asked Questions

What is the IUPAC name of bis[4-(3-methylimidazol-3-ium-1-yl)butyl] 4-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]-5-[3-[4-(3-methylimidazol-3-ium-1-yl)butyl]carbazol-9-yl]benzene-1,2-dicarboxylate?
The IUPAC name of bis[4-(3-methylimidazol-3-ium-1-yl)butyl] 4-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]-5-[3-[4-(3-methylimidazol-3-ium-1-yl)butyl]carbazol-9-yl]benzene-1,2-dicarboxylate (CID 140821466) is bis[4-(3-methylimidazol-3-ium-1-yl)butyl] 4-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]-5-[3-[4-(3-methylimidazol-3-ium-1-yl)butyl]carbazol-9-yl]benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[4-(3-methylimidazol-3-ium-1-yl)butyl] 4-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]-5-[3-[4-(3-methylimidazol-3-ium-1-yl)butyl]carbazol-9-yl]benzene-1,2-dicarboxylate?
The canonical SMILES for bis[4-(3-methylimidazol-3-ium-1-yl)butyl] 4-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]-5-[3-[4-(3-methylimidazol-3-ium-1-yl)butyl]carbazol-9-yl]benzene-1,2-dicarboxylate is C[n+]1ccn(CCCCOC(=O)c2cc(-n3c4ccccc4c4cc(CCCCn5cc[nH+]c5)ccc43)c(-n3c4ccccc4c4cc(CCCCn5cc[n+](C)c5)ccc43)cc2C(=O)OCCCCn2cc[n+](C)c2)c1.
What is the InChIKey of bis[4-(3-methylimidazol-3-ium-1-yl)butyl] 4-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]-5-[3-[4-(3-methylimidazol-3-ium-1-yl)butyl]carbazol-9-yl]benzene-1,2-dicarboxylate?
The InChIKey is GMAXAQODYKBKAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H69N10O4/c1-65-32-35-69(45-65)28-11-9-17-49-23-25-59-53(41-49)51-19-5-7-21-57(51)73(59)61-43-55(63(75)77-39-15-13-30-71-37-34-67(3)47-71)54(62(74)76-38-14-12-29-70-36-33-66(2)46-70)42-60(61)72-56-20-6-4-18-50(56)52-40-48(22-24-58(52)72)16-8-10-27-68-31-26-64-44-68/h4-7,18-26,31-37,40-47H,8-17,27-30,38-39H2,1-3H3/q+3/p+1.
What are the key properties of bis[4-(3-methylimidazol-3-ium-1-yl)butyl] 4-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]-5-[3-[4-(3-methylimidazol-3-ium-1-yl)butyl]carbazol-9-yl]benzene-1,2-dicarboxylate?
bis[4-(3-methylimidazol-3-ium-1-yl)butyl] 4-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]-5-[3-[4-(3-methylimidazol-3-ium-1-yl)butyl]carbazol-9-yl]benzene-1,2-dicarboxylate has a molecular weight of 1031.32 g/mol, XLogP of 9.69, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(3-methylimidazol-3-ium-1-yl)butyl] 4-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]-5-[3-[4-(3-methylimidazol-3-ium-1-yl)butyl]carbazol-9-yl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 140821466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).