[4-[(4-amino-2-butyl-7-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-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]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium

C79H118N11O21+ — CID 170429826

About [4-[(4-amino-2-butyl-7-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-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]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium

[4-[(4-amino-2-butyl-7-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-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]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium (PubChem CID 170429826) has the molecular formula C79H118N11O21+ and a molecular weight of 1557.87 g/mol. Its IUPAC name is [4-[(4-amino-2-butyl-7-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-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]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium.

Molecular Properties

• Compound Name: [4-[(4-amino-2-butyl-7-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-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]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium
• PubChem CID: 170429826
• Molecular Formula: C79H118N11O21+
• Molecular Weight: 1557.87 g/mol
• Exact Mass: 1556.85
• IUPAC Name: [4-[(4-amino-2-butyl-7-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-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]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium
• SMILES: CCCCc1nc2c(N)nc3cc(C(=O)O)ccc3c2n1Cc1ccc(C[N+](C)(C)Cc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCN3C(=O)C=CC3=O)C(C)C)cc2)cc1
• InChI: InChI=1S/C79H117N11O21/c1-8-9-13-67-86-73-74(64-23-20-62(79(98)99)53-66(64)85-75(73)80)89(67)54-59-14-16-60(17-15-59)55-90(5,6)56-61-18-21-63(22-19-61)83-76(95)58(4)82-78(97)72(57(2)3)87-77(96)65(84-69(92)26-29-88-70(93)24-25-71(88)94)12-10-11-28-81-68(91)27-30-101-33-34-103-37-38-105-41-42-107-45-46-109-49-50-111-52-51-110-48-47-108-44-43-106-40-39-104-36-35-102-32-31-100-7/h14-25,53,57-58,65,72H,8-13,26-52,54-56H2,1-7H3,(H7-,80,81,82,83,84,85,87,91,92,95,96,97,98,99)/p+1/t58-,65-,72-/m0/s1
• InChIKey: ZCGVXXMAIXBVRQ-LGPUQVMCSA-O
• XLogP: 4.92
• TPSA: 387.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 62
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1557.87
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-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]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium?

The IUPAC name of [4-[(4-amino-2-butyl-7-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-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]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium (CID 170429826) is [4-[(4-amino-2-butyl-7-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-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]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium.

What is the SMILES notation for [4-[(4-amino-2-butyl-7-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-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]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium?

The canonical SMILES for [4-[(4-amino-2-butyl-7-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-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]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium is CCCCc1nc2c(N)nc3cc(C(=O)O)ccc3c2n1Cc1ccc(C[N+](C)(C)Cc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCN3C(=O)C=CC3=O)C(C)C)cc2)cc1.

What is the InChIKey of [4-[(4-amino-2-butyl-7-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-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]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium?

The InChIKey is ZCGVXXMAIXBVRQ-LGPUQVMCSA-O. The full InChI is InChI=1S/C79H117N11O21/c1-8-9-13-67-86-73-74(64-23-20-62(79(98)99)53-66(64)85-75(73)80)89(67)54-59-14-16-60(17-15-59)55-90(5,6)56-61-18-21-63(22-19-61)83-76(95)58(4)82-78(97)72(57(2)3)87-77(96)65(84-69(92)26-29-88-70(93)24-25-71(88)94)12-10-11-28-81-68(91)27-30-101-33-34-103-37-38-105-41-42-107-45-46-109-49-50-111-52-51-110-48-47-108-44-43-106-40-39-104-36-35-102-32-31-100-7/h14-25,53,57-58,65,72H,8-13,26-52,54-56H2,1-7H3,(H7-,80,81,82,83,84,85,87,91,92,95,96,97,98,99)/p+1/t58-,65-,72-/m0/s1.

What are the key properties of [4-[(4-amino-2-butyl-7-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-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]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium?

[4-[(4-amino-2-butyl-7-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-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]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium has a molecular weight of 1557.87 g/mol, XLogP of 4.92, 62 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-amino-2-butyl-7-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-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]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium is sourced from PubChem (CID 170429826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).