[4-[(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-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]phenyl]methyl]-dimethylazanium

C89H124N9O26+ — CID 170429828

About [4-[(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-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]phenyl]methyl]-dimethylazanium

[4-[(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-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]phenyl]methyl]-dimethylazanium (PubChem CID 170429828) has the molecular formula C89H124N9O26+ and a molecular weight of 1736.01 g/mol. Its IUPAC name is [4-[(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-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]phenyl]methyl]-dimethylazanium.

Molecular Properties

• Compound Name: [4-[(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-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]phenyl]methyl]-dimethylazanium
• PubChem CID: 170429828
• Molecular Formula: C89H124N9O26+
• Molecular Weight: 1736.01 g/mol
• Exact Mass: 1734.87
• IUPAC Name: [4-[(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-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]phenyl]methyl]-dimethylazanium
• SMILES: CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1Cc1ccc(C[N+](C)(C)Cc2ccc(O[C@@H]3O[C@H](C(=O)O)[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/C89H123N9O26/c1-6-7-19-75-96-78-79(69-26-25-64(87(107)110-5)56-72(69)94-84(78)90)97(75)57-61-20-22-62(23-21-61)58-98(2,3)59-63-24-27-74(123-88-82(103)80(101)81(102)83(124-88)86(105)106)73(55-63)93-77(100)28-31-92-85(104)71(95-89(108)122-60-70-67-16-10-8-14-65(67)66-15-9-11-17-68(66)70)18-12-13-30-91-76(99)29-32-111-35-36-113-39-40-115-43-44-117-47-48-119-51-52-121-54-53-120-50-49-118-46-45-116-42-41-114-38-37-112-34-33-109-4/h8-11,14-17,20-27,55-56,70-71,80-83,88,101-103H,6-7,12-13,18-19,28-54,57-60H2,1-5H3,(H6-,90,91,92,93,94,95,99,100,104,105,106,108)/p+1/t71-,80-,81-,82+,83-,88+/m0/s1
• InChIKey: RHIXFUWSOJFZHY-AOHUFBLNSA-O
• XLogP: 6.25
• TPSA: 435.87 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 62
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1736.01
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

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-[(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-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]phenyl]methyl]-dimethylazanium?

The IUPAC name of [4-[(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-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]phenyl]methyl]-dimethylazanium (CID 170429828) is [4-[(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-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]phenyl]methyl]-dimethylazanium.

What is the SMILES notation for [4-[(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-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]phenyl]methyl]-dimethylazanium?

The canonical SMILES for [4-[(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-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]phenyl]methyl]-dimethylazanium is CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1Cc1ccc(C[N+](C)(C)Cc2ccc(O[C@@H]3O[C@H](C(=O)O)[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-[(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-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]phenyl]methyl]-dimethylazanium?

The InChIKey is RHIXFUWSOJFZHY-AOHUFBLNSA-O. The full InChI is InChI=1S/C89H123N9O26/c1-6-7-19-75-96-78-79(69-26-25-64(87(107)110-5)56-72(69)94-84(78)90)97(75)57-61-20-22-62(23-21-61)58-98(2,3)59-63-24-27-74(123-88-82(103)80(101)81(102)83(124-88)86(105)106)73(55-63)93-77(100)28-31-92-85(104)71(95-89(108)122-60-70-67-16-10-8-14-65(67)66-15-9-11-17-68(66)70)18-12-13-30-91-76(99)29-32-111-35-36-113-39-40-115-43-44-117-47-48-119-51-52-121-54-53-120-50-49-118-46-45-116-42-41-114-38-37-112-34-33-109-4/h8-11,14-17,20-27,55-56,70-71,80-83,88,101-103H,6-7,12-13,18-19,28-54,57-60H2,1-5H3,(H6-,90,91,92,93,94,95,99,100,104,105,106,108)/p+1/t71-,80-,81-,82+,83-,88+/m0/s1.

What are the key properties of [4-[(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-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]phenyl]methyl]-dimethylazanium?

[4-[(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-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]phenyl]methyl]-dimethylazanium has a molecular weight of 1736.01 g/mol, XLogP of 6.25, 62 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-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]phenyl]methyl]-dimethylazanium is sourced from PubChem (CID 170429828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).