[3-[hydroxy-[2-(quinolin-1-ium-1-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate

C39H60N2O6P+ — CID 19743766

IUPAC[3-[hydroxy-[2-(quinolin-1-ium-1-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(O)Oc1ccccc1C[n+]1cccc2ccccc21)OC
InChIInChI=1S/C39H59N2O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-40-39(42)45-32-36(44-2)33-46-48(43)47-38-28-21-19-25-35(38)31-41-30-23-26-34-24-18-20-27-37(34)41/h18-21,23-28,30,36,43H,3-17,22,29,31-33H2,1-2H3/p+1
InChIKeyULIXYIAFFQSABT-UHFFFAOYSA-O
MW683.89 g/mol
LogP9.79
Rot. Bonds27

About [3-[hydroxy-[2-(quinolin-1-ium-1-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate

[3-[hydroxy-[2-(quinolin-1-ium-1-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate (PubChem CID 19743766) has the molecular formula C39H60N2O6P+ and a molecular weight of 683.89 g/mol. Its IUPAC name is [3-[hydroxy-[2-(quinolin-1-ium-1-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate.

Molecular Properties

Compound Name[3-[hydroxy-[2-(quinolin-1-ium-1-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate
PubChem CID19743766
Molecular FormulaC39H60N2O6P+
Molecular Weight683.89 g/mol
Exact Mass683.42
IUPAC Name[3-[hydroxy-[2-(quinolin-1-ium-1-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(O)Oc1ccccc1C[n+]1cccc2ccccc21)OC
InChIInChI=1S/C39H59N2O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-40-39(42)45-32-36(44-2)33-46-48(43)47-38-28-21-19-25-35(38)31-41-30-23-26-34-24-18-20-27-37(34)41/h18-21,23-28,30,36,43H,3-17,22,29,31-33H2,1-2H3/p+1
InChIKeyULIXYIAFFQSABT-UHFFFAOYSA-O
XLogP9.79
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.89
LogP ≤ 59.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[3-[hydroxy-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate
CID 19939574
[2-methoxy-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate iodide
CID 14834845
[2-methoxy-3-(4-quinolin-1-ium-1-ylbutylsulfonylamino)propyl] N-octadecylcarbamate chloride
CID 14834871
[1-(octadecylcarbamoyloxy)-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propan-2-yl] N-methylcarbamate
CID 14834927
[4-oxo-2-[(3-quinolin-1-ium-1-ylpropylsulfonylamino)methyl]pentyl] N-octadecylcarbamate
CID 14834963
[(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate
CID 67882206
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate
CID 14834937
[2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate
CID 19780189
[2-methoxy-3-[(1-oxo-1-pyridin-4-ylpropan-2-yl)carbamoyloxy]propyl] N-octadecylcarbamate
CID 139764668
[(2S,4S)-4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate
CID 54075995
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate
CID 19779809
methanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate
CID 88629785

Frequently Asked Questions

What is the IUPAC name of [3-[hydroxy-[2-(quinolin-1-ium-1-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate?
The IUPAC name of [3-[hydroxy-[2-(quinolin-1-ium-1-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate (CID 19743766) is [3-[hydroxy-[2-(quinolin-1-ium-1-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate.
What is the SMILES notation for [3-[hydroxy-[2-(quinolin-1-ium-1-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate?
The canonical SMILES for [3-[hydroxy-[2-(quinolin-1-ium-1-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(O)Oc1ccccc1C[n+]1cccc2ccccc21)OC.
What is the InChIKey of [3-[hydroxy-[2-(quinolin-1-ium-1-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate?
The InChIKey is ULIXYIAFFQSABT-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H59N2O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-40-39(42)45-32-36(44-2)33-46-48(43)47-38-28-21-19-25-35(38)31-41-30-23-26-34-24-18-20-27-37(34)41/h18-21,23-28,30,36,43H,3-17,22,29,31-33H2,1-2H3/p+1.
What are the key properties of [3-[hydroxy-[2-(quinolin-1-ium-1-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate?
[3-[hydroxy-[2-(quinolin-1-ium-1-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate has a molecular weight of 683.89 g/mol, XLogP of 9.79, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[hydroxy-[2-(quinolin-1-ium-1-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate is sourced from PubChem (CID 19743766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).