1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butan-2-yl-[(2R)-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid

C52H89N4O8P — CID 140570847

IUPAC1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butan-2-yl-[(2R)-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)C(CC)Cn1c(COCC)nc2c(N)nc3ccccc3c21)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C52H89N4O8P/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-37-48(57)62-40-43(64-49(58)38-32-30-28-26-24-22-20-18-16-14-12-10-6-2)41-63-65(59,60)44(7-3)39-56-47(42-61-8-4)55-50-51(56)45-35-33-34-36-46(45)54-52(50)53/h33-36,43-44H,5-32,37-42H2,1-4H3,(H2,53,54)(H,59,60)/t43-,44?/m1/s1
InChIKeyHYSZBSNDWRWBOC-WARULYAYSA-N
MW929.28 g/mol
LogP14.10
Rot. Bonds41

About 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butan-2-yl-[(2R)-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid

1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butan-2-yl-[(2R)-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid (PubChem CID 140570847) has the molecular formula C52H89N4O8P and a molecular weight of 929.28 g/mol. Its IUPAC name is 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butan-2-yl-[(2R)-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid.

Molecular Properties

Compound Name1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butan-2-yl-[(2R)-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid
PubChem CID140570847
Molecular FormulaC52H89N4O8P
Molecular Weight929.28 g/mol
Exact Mass928.64
IUPAC Name1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butan-2-yl-[(2R)-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)C(CC)Cn1c(COCC)nc2c(N)nc3ccccc3c21)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C52H89N4O8P/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-37-48(57)62-40-43(64-49(58)38-32-30-28-26-24-22-20-18-16-14-12-10-6-2)41-63-65(59,60)44(7-3)39-56-47(42-61-8-4)55-50-51(56)45-35-33-34-36-46(45)54-52(50)53/h33-36,43-44H,5-32,37-42H2,1-4H3,(H2,53,54)(H,59,60)/t43-,44?/m1/s1
InChIKeyHYSZBSNDWRWBOC-WARULYAYSA-N
XLogP14.10
TPSA165.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds41
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.28
LogP ≤ 514.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butan-2-yl-[(2R)-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid with MolForge

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Related Compounds

4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-1-morpholin-4-ylbutan-1-one
CID 57447015
(NE)-N-[5-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]pentan-2-ylidene]hydroxylamine
CID 58869097
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] octadecanoate
CID 138158095
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] nonadecanoate
CID 138197064
2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-4-amine
CID 118146427
[(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate
CID 167530367
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate
CID 138266550
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate
CID 138164766
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] icosanoate
CID 138192487
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] tricosanoate
CID 138142190
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] icosanoate
CID 138220907

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butan-2-yl-[(2R)-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid?
The IUPAC name of 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butan-2-yl-[(2R)-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid (CID 140570847) is 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butan-2-yl-[(2R)-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid.
What is the SMILES notation for 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butan-2-yl-[(2R)-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid?
The canonical SMILES for 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butan-2-yl-[(2R)-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)C(CC)Cn1c(COCC)nc2c(N)nc3ccccc3c21)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butan-2-yl-[(2R)-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid?
The InChIKey is HYSZBSNDWRWBOC-WARULYAYSA-N. The full InChI is InChI=1S/C52H89N4O8P/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-37-48(57)62-40-43(64-49(58)38-32-30-28-26-24-22-20-18-16-14-12-10-6-2)41-63-65(59,60)44(7-3)39-56-47(42-61-8-4)55-50-51(56)45-35-33-34-36-46(45)54-52(50)53/h33-36,43-44H,5-32,37-42H2,1-4H3,(H2,53,54)(H,59,60)/t43-,44?/m1/s1.
What are the key properties of 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butan-2-yl-[(2R)-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid?
1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butan-2-yl-[(2R)-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid has a molecular weight of 929.28 g/mol, XLogP of 14.10, 41 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butan-2-yl-[(2R)-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid is sourced from PubChem (CID 140570847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).