[4-[(4-amino-2-butyl-7-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium

C48H57N8O12+ — CID 170429811

About [4-[(4-amino-2-butyl-7-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium

[4-[(4-amino-2-butyl-7-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium (PubChem CID 170429811) has the molecular formula C48H57N8O12+ and a molecular weight of 938.03 g/mol. Its IUPAC name is [4-[(4-amino-2-butyl-7-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium.

Molecular Properties

• Compound Name: [4-[(4-amino-2-butyl-7-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium
• PubChem CID: 170429811
• Molecular Formula: C48H57N8O12+
• Molecular Weight: 938.03 g/mol
• Exact Mass: 937.41
• IUPAC Name: [4-[(4-amino-2-butyl-7-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium
• SMILES: CCCCc1nc2c(N)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)CCN3C(=O)C=CC3=O)c2)cc1
• InChI: InChI=1S/C48H56N8O12/c1-4-5-6-36-53-41-42(31-13-12-30(47(65)66)22-32(31)52-46(41)49)55(36)23-27-7-9-28(10-8-27)24-56(2,3)25-29-11-14-34(67-48-45(64)44(63)43(62)35(26-57)68-48)33(21-29)51-38(59)17-19-50-37(58)18-20-54-39(60)15-16-40(54)61/h7-16,21-22,35,43-45,48,57,62-64H,4-6,17-20,23-26H2,1-3H3,(H4-,49,50,51,52,58,59,65,66)/p+1/t35-,43-,44+,45+,48+/m1/s1
• InChIKey: ZRERFSLESPEFHK-PANKLROWSA-O
• XLogP: 1.97
• TPSA: 288.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.03
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium?

The IUPAC name of [4-[(4-amino-2-butyl-7-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium (CID 170429811) is [4-[(4-amino-2-butyl-7-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]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-[(4-amino-2-butyl-7-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium?

The canonical SMILES for [4-[(4-amino-2-butyl-7-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium is CCCCc1nc2c(N)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)CCN3C(=O)C=CC3=O)c2)cc1.

What is the InChIKey of [4-[(4-amino-2-butyl-7-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium?

The InChIKey is ZRERFSLESPEFHK-PANKLROWSA-O. The full InChI is InChI=1S/C48H56N8O12/c1-4-5-6-36-53-41-42(31-13-12-30(47(65)66)22-32(31)52-46(41)49)55(36)23-27-7-9-28(10-8-27)24-56(2,3)25-29-11-14-34(67-48-45(64)44(63)43(62)35(26-57)68-48)33(21-29)51-38(59)17-19-50-37(58)18-20-54-39(60)15-16-40(54)61/h7-16,21-22,35,43-45,48,57,62-64H,4-6,17-20,23-26H2,1-3H3,(H4-,49,50,51,52,58,59,65,66)/p+1/t35-,43-,44+,45+,48+/m1/s1.

What are the key properties of [4-[(4-amino-2-butyl-7-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium?

[4-[(4-amino-2-butyl-7-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium has a molecular weight of 938.03 g/mol, XLogP of 1.97, 20 rotatable bonds, 8 hydrogen bond donors, and 15 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-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium is sourced from PubChem (CID 170429811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).