2-amino-N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-5-(diaminomethylideneamino)pentanamide;ethane

C26H43N9O2 — CID 162737190

About 2-amino-N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-5-(diaminomethylideneamino)pentanamide;ethane

2-amino-N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-5-(diaminomethylideneamino)pentanamide;ethane (PubChem CID 162737190) has the molecular formula C26H43N9O2 and a molecular weight of 513.69 g/mol. Its IUPAC name is 2-amino-N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-5-(diaminomethylideneamino)pentanamide;ethane.

Molecular Properties

• Compound Name: 2-amino-N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-5-(diaminomethylideneamino)pentanamide;ethane
• PubChem CID: 162737190
• Molecular Formula: C26H43N9O2
• Molecular Weight: 513.69 g/mol
• Exact Mass: 513.35
• IUPAC Name: 2-amino-N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-5-(diaminomethylideneamino)pentanamide;ethane
• SMILES: CC.CCCCc1nc2c(N)nc3ccccc3c2n1CCOCCNC(=O)C(N)CCCN=C(N)N
• InChI: InChI=1S/C24H37N9O2.C2H6/c1-2-3-10-19-32-20-21(16-7-4-5-9-18(16)31-22(20)26)33(19)13-15-35-14-12-29-23(34)17(25)8-6-11-30-24(27)28;1-2/h4-5,7,9,17H,2-3,6,8,10-15,25H2,1H3,(H2,26,31)(H,29,34)(H4,27,28,30);1-2H3
• InChIKey: CKZFTJICKBGOKT-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 185.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.69
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-5-(diaminomethylideneamino)pentanamide;ethane?

The IUPAC name of 2-amino-N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-5-(diaminomethylideneamino)pentanamide;ethane (CID 162737190) is 2-amino-N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-5-(diaminomethylideneamino)pentanamide;ethane.

What is the SMILES notation for 2-amino-N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-5-(diaminomethylideneamino)pentanamide;ethane?

The canonical SMILES for 2-amino-N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-5-(diaminomethylideneamino)pentanamide;ethane is CC.CCCCc1nc2c(N)nc3ccccc3c2n1CCOCCNC(=O)C(N)CCCN=C(N)N.

What is the InChIKey of 2-amino-N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-5-(diaminomethylideneamino)pentanamide;ethane?

The InChIKey is CKZFTJICKBGOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N9O2.C2H6/c1-2-3-10-19-32-20-21(16-7-4-5-9-18(16)31-22(20)26)33(19)13-15-35-14-12-29-23(34)17(25)8-6-11-30-24(27)28;1-2/h4-5,7,9,17H,2-3,6,8,10-15,25H2,1H3,(H2,26,31)(H,29,34)(H4,27,28,30);1-2H3.

What are the key properties of 2-amino-N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-5-(diaminomethylideneamino)pentanamide;ethane?

2-amino-N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-5-(diaminomethylideneamino)pentanamide;ethane has a molecular weight of 513.69 g/mol, XLogP of 2.05, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-5-(diaminomethylideneamino)pentanamide;ethane is sourced from PubChem (CID 162737190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).