2-methoxypropyl 2-pyridin-1-ium-1-ylethyl tridecan-3-yloxy phosphate

C24H45NO6P+ — CID 88693807

IUPAC2-methoxypropyl 2-pyridin-1-ium-1-ylethyl tridecan-3-yloxy phosphate
SMILESCCCCCCCCCCC(CC)OOP(=O)(OCC[n+]1ccccc1)OCC(C)OC
InChIInChI=1S/C24H45NO6P/c1-5-7-8-9-10-11-12-14-17-24(6-2)30-31-32(26,29-22-23(3)27-4)28-21-20-25-18-15-13-16-19-25/h13,15-16,18-19,23-24H,5-12,14,17,20-22H2,1-4H3/q+1
InChIKeyKPPXKCRLWVCFOP-UHFFFAOYSA-N
MW474.60 g/mol
LogP6.41
Rot. Bonds21

About 2-methoxypropyl 2-pyridin-1-ium-1-ylethyl tridecan-3-yloxy phosphate

2-methoxypropyl 2-pyridin-1-ium-1-ylethyl tridecan-3-yloxy phosphate (PubChem CID 88693807) has the molecular formula C24H45NO6P+ and a molecular weight of 474.60 g/mol. Its IUPAC name is 2-methoxypropyl 2-pyridin-1-ium-1-ylethyl tridecan-3-yloxy phosphate.

Molecular Properties

Compound Name2-methoxypropyl 2-pyridin-1-ium-1-ylethyl tridecan-3-yloxy phosphate
PubChem CID88693807
Molecular FormulaC24H45NO6P+
Molecular Weight474.60 g/mol
Exact Mass474.30
IUPAC Name2-methoxypropyl 2-pyridin-1-ium-1-ylethyl tridecan-3-yloxy phosphate
SMILESCCCCCCCCCCC(CC)OOP(=O)(OCC[n+]1ccccc1)OCC(C)OC
InChIInChI=1S/C24H45NO6P/c1-5-7-8-9-10-11-12-14-17-24(6-2)30-31-32(26,29-22-23(3)27-4)28-21-20-25-18-15-13-16-19-25/h13,15-16,18-19,23-24H,5-12,14,17,20-22H2,1-4H3/q+1
InChIKeyKPPXKCRLWVCFOP-UHFFFAOYSA-N
XLogP6.41
TPSA67.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4-hexadecoxy-3-methoxybutyl)-(2-pyridin-1-ium-1-ylethoxy)phosphinate
CID 10324160
hexadecyl 2-pyridin-1-ium-1-ylethyl phosphate
CID 23641652
1-[(4S)-4-methylpentadecyl]pyridin-1-ium iodide
CID 44597377
[(2R)-2-ethoxy-3-octadecoxypropyl] 2-pyridin-1-ium-1-ylethyl phosphate
CID 177398037
1-[(4S)-4-methylpentadecyl]pyridin-1-ium acetate
CID 44597381
tris(2-methoxypropyl) phosphate
CID 88697262
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate
CID 19779809
tris(5-methylheptyl) phosphate
CID 87189340
butyl diheptan-2-yl phosphate
CID 22497679
1-nonylpyridin-1-ium;phosphoric acid;hexahydrofluoride
CID 174819115
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate bromide
CID 19779808
1-hexadecylpyridin-1-ium
CID 159475499

Frequently Asked Questions

What is the IUPAC name of 2-methoxypropyl 2-pyridin-1-ium-1-ylethyl tridecan-3-yloxy phosphate?
The IUPAC name of 2-methoxypropyl 2-pyridin-1-ium-1-ylethyl tridecan-3-yloxy phosphate (CID 88693807) is 2-methoxypropyl 2-pyridin-1-ium-1-ylethyl tridecan-3-yloxy phosphate.
What is the SMILES notation for 2-methoxypropyl 2-pyridin-1-ium-1-ylethyl tridecan-3-yloxy phosphate?
The canonical SMILES for 2-methoxypropyl 2-pyridin-1-ium-1-ylethyl tridecan-3-yloxy phosphate is CCCCCCCCCCC(CC)OOP(=O)(OCC[n+]1ccccc1)OCC(C)OC.
What is the InChIKey of 2-methoxypropyl 2-pyridin-1-ium-1-ylethyl tridecan-3-yloxy phosphate?
The InChIKey is KPPXKCRLWVCFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO6P/c1-5-7-8-9-10-11-12-14-17-24(6-2)30-31-32(26,29-22-23(3)27-4)28-21-20-25-18-15-13-16-19-25/h13,15-16,18-19,23-24H,5-12,14,17,20-22H2,1-4H3/q+1.
What are the key properties of 2-methoxypropyl 2-pyridin-1-ium-1-ylethyl tridecan-3-yloxy phosphate?
2-methoxypropyl 2-pyridin-1-ium-1-ylethyl tridecan-3-yloxy phosphate has a molecular weight of 474.60 g/mol, XLogP of 6.41, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxypropyl 2-pyridin-1-ium-1-ylethyl tridecan-3-yloxy phosphate is sourced from PubChem (CID 88693807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).