[2-(4-carboxybutoxy)-3-(2-octyldodecoxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate;methyl 5-[1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-(2-octyldodecoxy)propan-2-yl]oxypentanoate

C66H126BrNO16P2 — CID 159634218

IUPAC[2-(4-carboxybutoxy)-3-(2-octyldodecoxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate;methyl 5-[1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-(2-octyldodecoxy)propan-2-yl]oxypentanoate
SMILESCCCCCCCCCCC(CCCCCCCC)COCC(COP(=O)(O)OCCBr)OCCCCC(=O)OC.CCCCCCCCCCC(CCCCCCCC)COCC(COP(=O)([O-])OCC[n+]1ccccc1)OCCCCC(=O)O
InChIInChI=1S/C35H64NO8P.C31H62BrO8P/c1-3-5-7-9-11-12-14-17-23-33(22-16-13-10-8-6-4-2)30-41-31-34(42-28-21-18-24-35(37)38)32-44-45(39,40)43-29-27-36-25-19-15-20-26-36;1-4-6-8-10-12-13-15-17-21-29(20-16-14-11-9-7-5-2)26-37-27-30(28-40-41(34,35)39-25-23-32)38-24-19-18-22-31(33)36-3/h15,19-20,25-26,33-34H,3-14,16-18,21-24,27-32H2,1-2H3,(H-,37,38,39,40);29-30H,4-28H2,1-3H3,(H,34,35)
InChIKeyMPNKRGHBYRIVOW-UHFFFAOYSA-N
MW1331.58 g/mol
LogP17.19
Rot. Bonds65

About [2-(4-carboxybutoxy)-3-(2-octyldodecoxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate;methyl 5-[1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-(2-octyldodecoxy)propan-2-yl]oxypentanoate

[2-(4-carboxybutoxy)-3-(2-octyldodecoxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate;methyl 5-[1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-(2-octyldodecoxy)propan-2-yl]oxypentanoate (PubChem CID 159634218) has the molecular formula C66H126BrNO16P2 and a molecular weight of 1331.58 g/mol. Its IUPAC name is [2-(4-carboxybutoxy)-3-(2-octyldodecoxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate;methyl 5-[1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-(2-octyldodecoxy)propan-2-yl]oxypentanoate.

Molecular Properties

Compound Name[2-(4-carboxybutoxy)-3-(2-octyldodecoxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate;methyl 5-[1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-(2-octyldodecoxy)propan-2-yl]oxypentanoate
PubChem CID159634218
Molecular FormulaC66H126BrNO16P2
Molecular Weight1331.58 g/mol
Exact Mass1329.77
IUPAC Name[2-(4-carboxybutoxy)-3-(2-octyldodecoxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate;methyl 5-[1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-(2-octyldodecoxy)propan-2-yl]oxypentanoate
SMILESCCCCCCCCCCC(CCCCCCCC)COCC(COP(=O)(O)OCCBr)OCCCCC(=O)OC.CCCCCCCCCCC(CCCCCCCC)COCC(COP(=O)([O-])OCC[n+]1ccccc1)OCCCCC(=O)O
InChIInChI=1S/C35H64NO8P.C31H62BrO8P/c1-3-5-7-9-11-12-14-17-23-33(22-16-13-10-8-6-4-2)30-41-31-34(42-28-21-18-24-35(37)38)32-44-45(39,40)43-29-27-36-25-19-15-20-26-36;1-4-6-8-10-12-13-15-17-21-29(20-16-14-11-9-7-5-2)26-37-27-30(28-40-41(34,35)39-25-23-32)38-24-19-18-22-31(33)36-3/h15,19-20,25-26,33-34H,3-14,16-18,21-24,27-32H2,1-2H3,(H-,37,38,39,40);29-30H,4-28H2,1-3H3,(H,34,35)
InChIKeyMPNKRGHBYRIVOW-UHFFFAOYSA-N
XLogP17.19
TPSA218.75 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds65
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001331.58
LogP ≤ 517.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [2-(4-carboxybutoxy)-3-(2-octyldodecoxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate;methyl 5-[1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-(2-octyldodecoxy)propan-2-yl]oxypentanoate with MolForge

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Related Compounds

[(2R)-2-ethoxy-3-octadecoxypropyl] 2-pyridin-1-ium-1-ylethyl phosphate
CID 177398037
2-azaniumylethyl [3-hexadecoxy-2-(5-methoxy-5-oxopentoxy)propyl] phosphate
CID 58404342
methyl 5-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl]oxypentanoate
CID 88909302
hexadecyl 2-pyridin-1-ium-1-ylethyl phosphate
CID 23641652
[3-octadecoxy-2-(3-oxobutanoyloxy)propyl] 3-pyridin-1-ium-1-ylpropyl phosphate
CID 70401434
2-bromoethyl [3-(icosanoylamino)-2-nonoxypropyl] hydrogen phosphate
CID 10974508
2-bromoethyl [3-(7-butylundecoxy)-2-methoxypropyl] hydrogen phosphate
CID 10323811
2-[[(2R)-2-(6-carboxyhexoxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87144070
[(2R)-3-(16-methoxy-16-oxohexadecoxy)-2-(5-methoxy-5-oxopentoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87356824
[3-octadecoxy-2-(piperidine-1-carbonyloxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate
CID 70459452
2-bromoethyl [3-(butanoylamino)-2-nonadecoxypropyl] hydrogen phosphate
CID 11124937
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexoxypropyl] nonanoate
CID 175639671

Frequently Asked Questions

What is the IUPAC name of [2-(4-carboxybutoxy)-3-(2-octyldodecoxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate;methyl 5-[1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-(2-octyldodecoxy)propan-2-yl]oxypentanoate?
The IUPAC name of [2-(4-carboxybutoxy)-3-(2-octyldodecoxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate;methyl 5-[1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-(2-octyldodecoxy)propan-2-yl]oxypentanoate (CID 159634218) is [2-(4-carboxybutoxy)-3-(2-octyldodecoxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate;methyl 5-[1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-(2-octyldodecoxy)propan-2-yl]oxypentanoate.
What is the SMILES notation for [2-(4-carboxybutoxy)-3-(2-octyldodecoxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate;methyl 5-[1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-(2-octyldodecoxy)propan-2-yl]oxypentanoate?
The canonical SMILES for [2-(4-carboxybutoxy)-3-(2-octyldodecoxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate;methyl 5-[1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-(2-octyldodecoxy)propan-2-yl]oxypentanoate is CCCCCCCCCCC(CCCCCCCC)COCC(COP(=O)(O)OCCBr)OCCCCC(=O)OC.CCCCCCCCCCC(CCCCCCCC)COCC(COP(=O)([O-])OCC[n+]1ccccc1)OCCCCC(=O)O.
What is the InChIKey of [2-(4-carboxybutoxy)-3-(2-octyldodecoxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate;methyl 5-[1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-(2-octyldodecoxy)propan-2-yl]oxypentanoate?
The InChIKey is MPNKRGHBYRIVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64NO8P.C31H62BrO8P/c1-3-5-7-9-11-12-14-17-23-33(22-16-13-10-8-6-4-2)30-41-31-34(42-28-21-18-24-35(37)38)32-44-45(39,40)43-29-27-36-25-19-15-20-26-36;1-4-6-8-10-12-13-15-17-21-29(20-16-14-11-9-7-5-2)26-37-27-30(28-40-41(34,35)39-25-23-32)38-24-19-18-22-31(33)36-3/h15,19-20,25-26,33-34H,3-14,16-18,21-24,27-32H2,1-2H3,(H-,37,38,39,40);29-30H,4-28H2,1-3H3,(H,34,35).
What are the key properties of [2-(4-carboxybutoxy)-3-(2-octyldodecoxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate;methyl 5-[1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-(2-octyldodecoxy)propan-2-yl]oxypentanoate?
[2-(4-carboxybutoxy)-3-(2-octyldodecoxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate;methyl 5-[1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-(2-octyldodecoxy)propan-2-yl]oxypentanoate has a molecular weight of 1331.58 g/mol, XLogP of 17.19, 65 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carboxybutoxy)-3-(2-octyldodecoxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate;methyl 5-[1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-(2-octyldodecoxy)propan-2-yl]oxypentanoate is sourced from PubChem (CID 159634218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).