2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl [(2R)-2,3-dihexadecoxypropyl] 2-hydroxyethyl phosphite

C53H95N4O6P — CID 155771830

IUPAC2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl [(2R)-2,3-dihexadecoxypropyl] 2-hydroxyethyl phosphite
SMILESCCCCCCCCCCCCCCCCOC[C@H](COP(OCCO)OCCn1c(CCCC)nc2c(N)nc3ccccc3c21)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C53H95N4O6P/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-34-41-59-45-47(60-42-35-31-29-27-25-23-21-19-17-15-13-11-8-5-2)46-63-64(62-44-40-58)61-43-39-57-50(38-9-6-3)56-51-52(57)48-36-32-33-37-49(48)55-53(51)54/h32-33,36-37,47,58H,4-31,34-35,38-46H2,1-3H3,(H2,54,55)/t47-,64?/m1/s1
InChIKeyGKJWWNXMQRYXRZ-JMEYNXDMSA-N
MW915.34 g/mol
LogP15.14
Rot. Bonds46

About 2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl [(2R)-2,3-dihexadecoxypropyl] 2-hydroxyethyl phosphite

2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl [(2R)-2,3-dihexadecoxypropyl] 2-hydroxyethyl phosphite (PubChem CID 155771830) has the molecular formula C53H95N4O6P and a molecular weight of 915.34 g/mol. Its IUPAC name is 2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl [(2R)-2,3-dihexadecoxypropyl] 2-hydroxyethyl phosphite.

Molecular Properties

Compound Name2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl [(2R)-2,3-dihexadecoxypropyl] 2-hydroxyethyl phosphite
PubChem CID155771830
Molecular FormulaC53H95N4O6P
Molecular Weight915.34 g/mol
Exact Mass914.70
IUPAC Name2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl [(2R)-2,3-dihexadecoxypropyl] 2-hydroxyethyl phosphite
SMILESCCCCCCCCCCCCCCCCOC[C@H](COP(OCCO)OCCn1c(CCCC)nc2c(N)nc3ccccc3c21)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C53H95N4O6P/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-34-41-59-45-47(60-42-35-31-29-27-25-23-21-19-17-15-13-11-8-5-2)46-63-64(62-44-40-58)61-43-39-57-50(38-9-6-3)56-51-52(57)48-36-32-33-37-49(48)55-53(51)54/h32-33,36-37,47,58H,4-31,34-35,38-46H2,1-3H3,(H2,54,55)/t47-,64?/m1/s1
InChIKeyGKJWWNXMQRYXRZ-JMEYNXDMSA-N
XLogP15.14
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds46
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.34
LogP ≤ 515.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl [(2R)-2,3-dihexadecoxypropyl] 2-hydroxyethyl phosphite with MolForge

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Related Compounds

2-butyl-1-hexylimidazo[4,5-c]quinolin-4-amine
CID 157447950
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 163909468
2-butyl-1-[4-(ethylaminooxy)butyl]imidazo[4,5-c]quinolin-4-amine;ethane
CID 143008375
3-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]propane-1-sulfinate
CID 139451645
N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]benzamide
CID 20608822
2-heptyl-1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-amine
CID 11739260
N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]benzamide;ethane
CID 142145306
[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]methanol
CID 138457331
1-(2-methylpropyl)-2-pentylimidazo[4,5-c]quinolin-4-amine
CID 11185992
[(2R)-2-acetyloxy-3-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy-hydroxyphosphanyl]oxypropyl] acetate;[(2R)-2-acetyloxy-3-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy-(2-isocyanoethoxy)phosphanyl]oxypropyl] acetate;[(2S)-2-acetyloxy-3-hydroxypropyl] acetate;2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethanol;N-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;vanadium
CID 158742163
2-butyl-1-(2-hex-5-en-2-ynoxyethyl)imidazo[4,5-c]quinolin-4-amine
CID 142145757
7-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-1-aminooxyheptan-2-one
CID 165105323

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl [(2R)-2,3-dihexadecoxypropyl] 2-hydroxyethyl phosphite?
The IUPAC name of 2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl [(2R)-2,3-dihexadecoxypropyl] 2-hydroxyethyl phosphite (CID 155771830) is 2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl [(2R)-2,3-dihexadecoxypropyl] 2-hydroxyethyl phosphite.
What is the SMILES notation for 2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl [(2R)-2,3-dihexadecoxypropyl] 2-hydroxyethyl phosphite?
The canonical SMILES for 2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl [(2R)-2,3-dihexadecoxypropyl] 2-hydroxyethyl phosphite is CCCCCCCCCCCCCCCCOC[C@H](COP(OCCO)OCCn1c(CCCC)nc2c(N)nc3ccccc3c21)OCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl [(2R)-2,3-dihexadecoxypropyl] 2-hydroxyethyl phosphite?
The InChIKey is GKJWWNXMQRYXRZ-JMEYNXDMSA-N. The full InChI is InChI=1S/C53H95N4O6P/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-34-41-59-45-47(60-42-35-31-29-27-25-23-21-19-17-15-13-11-8-5-2)46-63-64(62-44-40-58)61-43-39-57-50(38-9-6-3)56-51-52(57)48-36-32-33-37-49(48)55-53(51)54/h32-33,36-37,47,58H,4-31,34-35,38-46H2,1-3H3,(H2,54,55)/t47-,64?/m1/s1.
What are the key properties of 2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl [(2R)-2,3-dihexadecoxypropyl] 2-hydroxyethyl phosphite?
2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl [(2R)-2,3-dihexadecoxypropyl] 2-hydroxyethyl phosphite has a molecular weight of 915.34 g/mol, XLogP of 15.14, 46 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl [(2R)-2,3-dihexadecoxypropyl] 2-hydroxyethyl phosphite is sourced from PubChem (CID 155771830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).