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

C33H56N2O6PS+ — CID 19939574

IUPAC[3-[hydroxy-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(O)Oc1ccccc1C[n+]1ccsc1)OC
InChIInChI=1S/C33H55N2O6PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-34-33(36)39-27-31(38-2)28-40-42(37)41-32-22-19-18-21-30(32)26-35-24-25-43-29-35/h18-19,21-22,24-25,29,31,37H,3-17,20,23,26-28H2,1-2H3/p+1
InChIKeyQCQDDSGGEAWPEA-UHFFFAOYSA-O
MW639.86 g/mol
LogP8.70
Rot. Bonds27

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

[3-[hydroxy-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate (PubChem CID 19939574) has the molecular formula C33H56N2O6PS+ and a molecular weight of 639.86 g/mol. Its IUPAC name is [3-[hydroxy-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate.

Molecular Properties

Compound Name[3-[hydroxy-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate
PubChem CID19939574
Molecular FormulaC33H56N2O6PS+
Molecular Weight639.86 g/mol
Exact Mass639.36
IUPAC Name[3-[hydroxy-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(O)Oc1ccccc1C[n+]1ccsc1)OC
InChIInChI=1S/C33H55N2O6PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-34-33(36)39-27-31(38-2)28-40-42(37)41-32-22-19-18-21-30(32)26-35-24-25-43-29-35/h18-19,21-22,24-25,29,31,37H,3-17,20,23,26-28H2,1-2H3/p+1
InChIKeyQCQDDSGGEAWPEA-UHFFFAOYSA-O
XLogP8.70
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.86
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze [3-[hydroxy-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate with MolForge

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Related Compounds

[3-[hydroxy-[2-(quinolin-1-ium-1-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate
CID 19743766
[(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate
CID 67882206
(2-ethoxy-3-hexadecoxypropyl) [2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743830
[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
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate bromide
CID 19779808
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[2-(3,4-dimethyl-1,3-thiazol-3-ium-5-yl)ethyl]carbamate
CID 54255304
[2-methoxy-3-[(1-oxo-1-pyridin-4-ylpropan-2-yl)carbamoyloxy]propyl] N-octadecylcarbamate
CID 139764668
2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide
CID 67787476
1-(3-methoxy-2-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide
CID 19924705
[2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate
CID 19780189
3-methoxy-2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide
CID 19924226

Frequently Asked Questions

What is the IUPAC name of [3-[hydroxy-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate?
The IUPAC name of [3-[hydroxy-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate (CID 19939574) is [3-[hydroxy-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate.
What is the SMILES notation for [3-[hydroxy-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate?
The canonical SMILES for [3-[hydroxy-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(O)Oc1ccccc1C[n+]1ccsc1)OC.
What is the InChIKey of [3-[hydroxy-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate?
The InChIKey is QCQDDSGGEAWPEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H55N2O6PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-34-33(36)39-27-31(38-2)28-40-42(37)41-32-22-19-18-21-30(32)26-35-24-25-43-29-35/h18-19,21-22,24-25,29,31,37H,3-17,20,23,26-28H2,1-2H3/p+1.
What are the key properties of [3-[hydroxy-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate?
[3-[hydroxy-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate has a molecular weight of 639.86 g/mol, XLogP of 8.70, 27 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[hydroxy-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate is sourced from PubChem (CID 19939574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).