About 5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)pentyl-dimethyl-[2-(3-methylsulfanyl-3-oxopropoxy)ethyl]azanium
5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)pentyl-dimethyl-[2-(3-methylsulfanyl-3-oxopropoxy)ethyl]azanium (PubChem CID 164970618) has the molecular formula C27H42N5O2S+
and a molecular weight of 500.73 g/mol. Its IUPAC name is 5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)pentyl-dimethyl-[2-(3-methylsulfanyl-3-oxopropoxy)ethyl]azanium.
Molecular Properties
| Compound Name | 5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)pentyl-dimethyl-[2-(3-methylsulfanyl-3-oxopropoxy)ethyl]azanium |
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| PubChem CID | 164970618 |
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| Molecular Formula | C27H42N5O2S+ |
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| Molecular Weight | 500.73 g/mol |
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| Exact Mass | 500.31 |
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| IUPAC Name | 5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)pentyl-dimethyl-[2-(3-methylsulfanyl-3-oxopropoxy)ethyl]azanium |
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| SMILES | CCCCc1nc2c([nH]1)c(N)nc1ccc(CCCCC[N+](C)(C)CCOCCC(=O)SC)cc12 |
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| InChI | InChI=1S/C27H42N5O2S/c1-5-6-11-23-30-25-21-19-20(12-13-22(21)29-27(28)26(25)31-23)10-8-7-9-15-32(2,3)16-18-34-17-14-24(33)35-4/h12-13,19H,5-11,14-18H2,1-4H3,(H2,28,29)(H,30,31)/q+1 |
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| InChIKey | CEGCAHMNLZMVJC-UHFFFAOYSA-N |
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| XLogP | 5.12 |
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| TPSA | 93.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.73 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)pentyl-dimethyl-[2-(3-methylsulfanyl-3-oxopropoxy)ethyl]azanium?
The IUPAC name of 5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)pentyl-dimethyl-[2-(3-methylsulfanyl-3-oxopropoxy)ethyl]azanium (CID 164970618) is 5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)pentyl-dimethyl-[2-(3-methylsulfanyl-3-oxopropoxy)ethyl]azanium.
What is the SMILES notation for 5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)pentyl-dimethyl-[2-(3-methylsulfanyl-3-oxopropoxy)ethyl]azanium?
The canonical SMILES for 5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)pentyl-dimethyl-[2-(3-methylsulfanyl-3-oxopropoxy)ethyl]azanium is CCCCc1nc2c([nH]1)c(N)nc1ccc(CCCCC[N+](C)(C)CCOCCC(=O)SC)cc12.
What is the InChIKey of 5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)pentyl-dimethyl-[2-(3-methylsulfanyl-3-oxopropoxy)ethyl]azanium?
The InChIKey is CEGCAHMNLZMVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N5O2S/c1-5-6-11-23-30-25-21-19-20(12-13-22(21)29-27(28)26(25)31-23)10-8-7-9-15-32(2,3)16-18-34-17-14-24(33)35-4/h12-13,19H,5-11,14-18H2,1-4H3,(H2,28,29)(H,30,31)/q+1.
What are the key properties of 5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)pentyl-dimethyl-[2-(3-methylsulfanyl-3-oxopropoxy)ethyl]azanium?
5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)pentyl-dimethyl-[2-(3-methylsulfanyl-3-oxopropoxy)ethyl]azanium has a molecular weight of 500.73 g/mol, XLogP of 5.12, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)pentyl-dimethyl-[2-(3-methylsulfanyl-3-oxopropoxy)ethyl]azanium is sourced from PubChem (CID 164970618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).