[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 6-[3-[bis[(Z)-octadec-9-enyl]amino]propyl-[(Z)-octadec-9-enyl]amino]hexanoate

C80H142N6O3 — CID 168796225

IUPAC[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 6-[3-[bis[(Z)-octadec-9-enyl]amino]propyl-[(Z)-octadec-9-enyl]amino]hexanoate
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCCC)CCCN(CCCCCCCC/C=C\CCCCCCCC)CCCCCC(=O)OC(C)(C)Cn1c(COCC)nc2c(N)nc3ccccc3c21
InChIInChI=1S/C80H142N6O3/c1-7-11-14-17-20-23-26-29-32-35-38-41-44-47-50-57-65-84(66-58-51-48-45-42-39-36-33-30-27-24-21-18-15-12-8-2)69-61-70-85(67-59-52-49-46-43-40-37-34-31-28-25-22-19-16-13-9-3)68-60-53-54-64-76(87)89-80(5,6)72-86-75(71-88-10-4)83-77-78(86)73-62-55-56-63-74(73)82-79(77)81/h29-34,55-56,62-63H,7-28,35-54,57-61,64-72H2,1-6H3,(H2,81,82)/b32-29-,33-30-,34-31-
InChIKeyIFFYJFPWLYFYEA-SBPTYLIASA-N
MW1236.05 g/mol
LogP23.69
Rot. Bonds64

About [1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 6-[3-[bis[(Z)-octadec-9-enyl]amino]propyl-[(Z)-octadec-9-enyl]amino]hexanoate

[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 6-[3-[bis[(Z)-octadec-9-enyl]amino]propyl-[(Z)-octadec-9-enyl]amino]hexanoate (PubChem CID 168796225) has the molecular formula C80H142N6O3 and a molecular weight of 1236.05 g/mol. Its IUPAC name is [1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 6-[3-[bis[(Z)-octadec-9-enyl]amino]propyl-[(Z)-octadec-9-enyl]amino]hexanoate.

Molecular Properties

Compound Name[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 6-[3-[bis[(Z)-octadec-9-enyl]amino]propyl-[(Z)-octadec-9-enyl]amino]hexanoate
PubChem CID168796225
Molecular FormulaC80H142N6O3
Molecular Weight1236.05 g/mol
Exact Mass1235.11
IUPAC Name[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 6-[3-[bis[(Z)-octadec-9-enyl]amino]propyl-[(Z)-octadec-9-enyl]amino]hexanoate
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCCC)CCCN(CCCCCCCC/C=C\CCCCCCCC)CCCCCC(=O)OC(C)(C)Cn1c(COCC)nc2c(N)nc3ccccc3c21
InChIInChI=1S/C80H142N6O3/c1-7-11-14-17-20-23-26-29-32-35-38-41-44-47-50-57-65-84(66-58-51-48-45-42-39-36-33-30-27-24-21-18-15-12-8-2)69-61-70-85(67-59-52-49-46-43-40-37-34-31-28-25-22-19-16-13-9-3)68-60-53-54-64-76(87)89-80(5,6)72-86-75(71-88-10-4)83-77-78(86)73-62-55-56-63-74(73)82-79(77)81/h29-34,55-56,62-63H,7-28,35-54,57-61,64-72H2,1-6H3,(H2,81,82)/b32-29-,33-30-,34-31-
InChIKeyIFFYJFPWLYFYEA-SBPTYLIASA-N
XLogP23.69
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds64
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001236.05
LogP ≤ 523.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 6-[3-[bis[(Z)-octadec-9-enyl]amino]propyl-[(Z)-octadec-9-enyl]amino]hexanoate with MolForge

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Related Compounds

[(Z)-non-2-enyl] 9-[3-[[6-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxy-6-oxohexyl]-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]propyl-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]nonanoate
CID 168796233
O-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]hydroxylamine
CID 162361120
[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 2-[2-[2-[[4-(hydrazinecarbonyl)benzoyl]amino]ethoxy]ethoxy]acetate
CID 71615998
1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol chloride
CID 76902470
2-amino-N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]-2-methylpropanamide
CID 138719993
tert-butyl N-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propyl]carbamate
CID 10046489
2-(ethoxymethyl)-1-ethylimidazo[4,5-c]quinolin-4-amine
CID 122646444
2-[[4-amino-1-[2-(2-aminoacetyl)oxy-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]methyl]butanoic acid
CID 146521391
1-[3-(dimethylaminosulfanyl)-2,2-dimethylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine
CID 143077937
2-amino-N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]-3-methylbutanamide
CID 138719996
2-amino-N-[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-2-iodopropanamide
CID 146320064
benzyl N-[1-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylamino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 146490380

Frequently Asked Questions

What is the IUPAC name of [1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 6-[3-[bis[(Z)-octadec-9-enyl]amino]propyl-[(Z)-octadec-9-enyl]amino]hexanoate?
The IUPAC name of [1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 6-[3-[bis[(Z)-octadec-9-enyl]amino]propyl-[(Z)-octadec-9-enyl]amino]hexanoate (CID 168796225) is [1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 6-[3-[bis[(Z)-octadec-9-enyl]amino]propyl-[(Z)-octadec-9-enyl]amino]hexanoate.
What is the SMILES notation for [1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 6-[3-[bis[(Z)-octadec-9-enyl]amino]propyl-[(Z)-octadec-9-enyl]amino]hexanoate?
The canonical SMILES for [1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 6-[3-[bis[(Z)-octadec-9-enyl]amino]propyl-[(Z)-octadec-9-enyl]amino]hexanoate is CCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCCC)CCCN(CCCCCCCC/C=C\CCCCCCCC)CCCCCC(=O)OC(C)(C)Cn1c(COCC)nc2c(N)nc3ccccc3c21.
What is the InChIKey of [1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 6-[3-[bis[(Z)-octadec-9-enyl]amino]propyl-[(Z)-octadec-9-enyl]amino]hexanoate?
The InChIKey is IFFYJFPWLYFYEA-SBPTYLIASA-N. The full InChI is InChI=1S/C80H142N6O3/c1-7-11-14-17-20-23-26-29-32-35-38-41-44-47-50-57-65-84(66-58-51-48-45-42-39-36-33-30-27-24-21-18-15-12-8-2)69-61-70-85(67-59-52-49-46-43-40-37-34-31-28-25-22-19-16-13-9-3)68-60-53-54-64-76(87)89-80(5,6)72-86-75(71-88-10-4)83-77-78(86)73-62-55-56-63-74(73)82-79(77)81/h29-34,55-56,62-63H,7-28,35-54,57-61,64-72H2,1-6H3,(H2,81,82)/b32-29-,33-30-,34-31-.
What are the key properties of [1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 6-[3-[bis[(Z)-octadec-9-enyl]amino]propyl-[(Z)-octadec-9-enyl]amino]hexanoate?
[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 6-[3-[bis[(Z)-octadec-9-enyl]amino]propyl-[(Z)-octadec-9-enyl]amino]hexanoate has a molecular weight of 1236.05 g/mol, XLogP of 23.69, 64 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 6-[3-[bis[(Z)-octadec-9-enyl]amino]propyl-[(Z)-octadec-9-enyl]amino]hexanoate is sourced from PubChem (CID 168796225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).