[4-[[2-butyl-7-carboxy-4-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium

C102H140N9O33+ — CID 174234481

About [4-[[2-butyl-7-carboxy-4-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium

[4-[[2-butyl-7-carboxy-4-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium (PubChem CID 174234481) has the molecular formula C102H140N9O33+ and a molecular weight of 2020.27 g/mol. Its IUPAC name is [4-[[2-butyl-7-carboxy-4-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium.

Molecular Properties

• Compound Name: [4-[[2-butyl-7-carboxy-4-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium
• PubChem CID: 174234481
• Molecular Formula: C102H140N9O33+
• Molecular Weight: 2020.27 g/mol
• Exact Mass: 2018.95
• IUPAC Name: [4-[[2-butyl-7-carboxy-4-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium
• SMILES: CCCCc1nc2c(NC(=O)OCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)nc3cc(C(=O)O)ccc3c2n1Cc1ccc(C[N+](C)(C)Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(NC(=O)CCNC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)OCC3c4ccccc4-c4ccccc43)c2)cc1
• InChI: InChI=1S/C102H139N9O33/c1-5-6-18-85-108-88-89(77-29-26-71(98(123)124)59-80(77)106-96(88)109-102(126)139-65-69-23-27-72(28-24-69)141-99-94(120)92(118)90(116)83(63-112)143-99)110(85)60-67-19-21-68(22-20-67)61-111(2,3)62-70-25-30-82(142-100-95(121)93(119)91(117)84(64-113)144-100)81(58-70)105-87(115)31-34-104-97(122)79(107-101(125)140-66-78-75-15-9-7-13-73(75)74-14-8-10-16-76(74)78)17-11-12-33-103-86(114)32-35-128-38-39-130-42-43-132-46-47-134-50-51-136-54-55-138-57-56-137-53-52-135-49-48-133-45-44-131-41-40-129-37-36-127-4/h7-10,13-16,19-30,58-59,78-79,83-84,90-95,99-100,112-113,116-121H,5-6,11-12,17-18,31-57,60-66H2,1-4H3,(H5-,103,104,105,106,107,109,114,115,122,123,124,125,126)/p+1/t79-,83+,84+,90+,91+,92-,93-,94-,95-,99-,100-/m0/s1
• InChIKey: GQJGMEQRPDIHFL-BDEQTRACSA-O
• XLogP: 5.41
• TPSA: 541.49 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 35
• Rotatable Bonds: 68
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2020.27
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-butyl-7-carboxy-4-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium?

The IUPAC name of [4-[[2-butyl-7-carboxy-4-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium (CID 174234481) is [4-[[2-butyl-7-carboxy-4-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium.

What is the SMILES notation for [4-[[2-butyl-7-carboxy-4-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium?

The canonical SMILES for [4-[[2-butyl-7-carboxy-4-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium is CCCCc1nc2c(NC(=O)OCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)nc3cc(C(=O)O)ccc3c2n1Cc1ccc(C[N+](C)(C)Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(NC(=O)CCNC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)OCC3c4ccccc4-c4ccccc43)c2)cc1.

What is the InChIKey of [4-[[2-butyl-7-carboxy-4-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium?

The InChIKey is GQJGMEQRPDIHFL-BDEQTRACSA-O. The full InChI is InChI=1S/C102H139N9O33/c1-5-6-18-85-108-88-89(77-29-26-71(98(123)124)59-80(77)106-96(88)109-102(126)139-65-69-23-27-72(28-24-69)141-99-94(120)92(118)90(116)83(63-112)143-99)110(85)60-67-19-21-68(22-20-67)61-111(2,3)62-70-25-30-82(142-100-95(121)93(119)91(117)84(64-113)144-100)81(58-70)105-87(115)31-34-104-97(122)79(107-101(125)140-66-78-75-15-9-7-13-73(75)74-14-8-10-16-76(74)78)17-11-12-33-103-86(114)32-35-128-38-39-130-42-43-132-46-47-134-50-51-136-54-55-138-57-56-137-53-52-135-49-48-133-45-44-131-41-40-129-37-36-127-4/h7-10,13-16,19-30,58-59,78-79,83-84,90-95,99-100,112-113,116-121H,5-6,11-12,17-18,31-57,60-66H2,1-4H3,(H5-,103,104,105,106,107,109,114,115,122,123,124,125,126)/p+1/t79-,83+,84+,90+,91+,92-,93-,94-,95-,99-,100-/m0/s1.

What are the key properties of [4-[[2-butyl-7-carboxy-4-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium?

[4-[[2-butyl-7-carboxy-4-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium has a molecular weight of 2020.27 g/mol, XLogP of 5.41, 68 rotatable bonds, 14 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-butyl-7-carboxy-4-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium is sourced from PubChem (CID 174234481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).