N'-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N,N-dimethyl-N'-[[3-(2-methylpropoxy)phenyl]methyl]ethane-1,2-diamine;carbon dioxide

C33H46N6O4 — CID 162130164

About N'-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N,N-dimethyl-N'-[[3-(2-methylpropoxy)phenyl]methyl]ethane-1,2-diamine;carbon dioxide

N'-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N,N-dimethyl-N'-[[3-(2-methylpropoxy)phenyl]methyl]ethane-1,2-diamine;carbon dioxide (PubChem CID 162130164) has the molecular formula C33H46N6O4 and a molecular weight of 590.77 g/mol. Its IUPAC name is N'-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N,N-dimethyl-N'-[[3-(2-methylpropoxy)phenyl]methyl]ethane-1,2-diamine;carbon dioxide.

Molecular Properties

• Compound Name: N'-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N,N-dimethyl-N'-[[3-(2-methylpropoxy)phenyl]methyl]ethane-1,2-diamine;carbon dioxide
• PubChem CID: 162130164
• Molecular Formula: C33H46N6O4
• Molecular Weight: 590.77 g/mol
• Exact Mass: 590.36
• IUPAC Name: N'-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N,N-dimethyl-N'-[[3-(2-methylpropoxy)phenyl]methyl]ethane-1,2-diamine;carbon dioxide
• SMILES: COCCc1nc2c(N)nc3ccccc3c2n1CCCCN(CCN(C)C)Cc1cccc(OCC(C)C)c1.O=C=O
• InChI: InChI=1S/C32H46N6O2.CO2/c1-24(2)23-40-26-12-10-11-25(21-26)22-37(19-18-36(3)4)16-8-9-17-38-29(15-20-39-5)35-30-31(38)27-13-6-7-14-28(27)34-32(30)33;2-1-3/h6-7,10-14,21,24H,8-9,15-20,22-23H2,1-5H3,(H2,33,34)
• InChIKey: ZIOCYJIZWPJZKD-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 115.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.77
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N,N-dimethyl-N'-[[3-(2-methylpropoxy)phenyl]methyl]ethane-1,2-diamine;carbon dioxide?

The IUPAC name of N'-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N,N-dimethyl-N'-[[3-(2-methylpropoxy)phenyl]methyl]ethane-1,2-diamine;carbon dioxide (CID 162130164) is N'-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N,N-dimethyl-N'-[[3-(2-methylpropoxy)phenyl]methyl]ethane-1,2-diamine;carbon dioxide.

What is the SMILES notation for N'-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N,N-dimethyl-N'-[[3-(2-methylpropoxy)phenyl]methyl]ethane-1,2-diamine;carbon dioxide?

The canonical SMILES for N'-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N,N-dimethyl-N'-[[3-(2-methylpropoxy)phenyl]methyl]ethane-1,2-diamine;carbon dioxide is COCCc1nc2c(N)nc3ccccc3c2n1CCCCN(CCN(C)C)Cc1cccc(OCC(C)C)c1.O=C=O.

What is the InChIKey of N'-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N,N-dimethyl-N'-[[3-(2-methylpropoxy)phenyl]methyl]ethane-1,2-diamine;carbon dioxide?

The InChIKey is ZIOCYJIZWPJZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N6O2.CO2/c1-24(2)23-40-26-12-10-11-25(21-26)22-37(19-18-36(3)4)16-8-9-17-38-29(15-20-39-5)35-30-31(38)27-13-6-7-14-28(27)34-32(30)33;2-1-3/h6-7,10-14,21,24H,8-9,15-20,22-23H2,1-5H3,(H2,33,34);.

What are the key properties of N'-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N,N-dimethyl-N'-[[3-(2-methylpropoxy)phenyl]methyl]ethane-1,2-diamine;carbon dioxide?

N'-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N,N-dimethyl-N'-[[3-(2-methylpropoxy)phenyl]methyl]ethane-1,2-diamine;carbon dioxide has a molecular weight of 590.77 g/mol, XLogP of 4.65, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N,N-dimethyl-N'-[[3-(2-methylpropoxy)phenyl]methyl]ethane-1,2-diamine;carbon dioxide is sourced from PubChem (CID 162130164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).