2-(hexadecoxymethyl)pentyl 6-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl hydrogen phosphate

C35H71NO6P+ — CID 10394266

IUPAC2-(hexadecoxymethyl)pentyl 6-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCC(CCC)COP(=O)(O)OCCCCCC[N+]12CCC(CC1)C(O)C2
InChIInChI=1S/C35H70NO6P/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20-28-40-31-33(22-4-2)32-42-43(38,39)41-29-21-18-16-19-25-36-26-23-34(24-27-36)35(37)30-36/h33-35,37H,3-32H2,1-2H3/p+1
InChIKeyGFXAVWXAMLEHCJ-UHFFFAOYSA-O
MW632.93 g/mol
LogP9.20
Rot. Bonds30

About 2-(hexadecoxymethyl)pentyl 6-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl hydrogen phosphate

2-(hexadecoxymethyl)pentyl 6-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl hydrogen phosphate (PubChem CID 10394266) has the molecular formula C35H71NO6P+ and a molecular weight of 632.93 g/mol. Its IUPAC name is 2-(hexadecoxymethyl)pentyl 6-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl hydrogen phosphate.

Molecular Properties

Compound Name2-(hexadecoxymethyl)pentyl 6-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl hydrogen phosphate
PubChem CID10394266
Molecular FormulaC35H71NO6P+
Molecular Weight632.93 g/mol
Exact Mass632.50
IUPAC Name2-(hexadecoxymethyl)pentyl 6-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCC(CCC)COP(=O)(O)OCCCCCC[N+]12CCC(CC1)C(O)C2
InChIInChI=1S/C35H70NO6P/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20-28-40-31-33(22-4-2)32-42-43(38,39)41-29-21-18-16-19-25-36-26-23-34(24-27-36)35(37)30-36/h33-35,37H,3-32H2,1-2H3/p+1
InChIKeyGFXAVWXAMLEHCJ-UHFFFAOYSA-O
XLogP9.20
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.93
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

6-(4-tert-butylpyridin-1-ium-1-yl)hexyl 2-(hexadecoxymethyl)pentyl hydrogen phosphate
CID 10416701
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
(2-hydroxy-3-octadecoxypropyl) 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphate
CID 139628941
bis(2-decylpentadecyl) hydrogen phosphate
CID 57320275
didodecyl hydrogen phosphate;nickel
CID 87136164
decyl propyl hydrogen phosphate
CID 87587050
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
dioctyl hydrogen phosphate;zinc
CID 20743274
3,3-dimethylbutyl [(2R)-2-(hexadecoxymethyl)-4-oxopentyl] hydrogen phosphate
CID 118636738

Frequently Asked Questions

What is the IUPAC name of 2-(hexadecoxymethyl)pentyl 6-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl hydrogen phosphate?
The IUPAC name of 2-(hexadecoxymethyl)pentyl 6-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl hydrogen phosphate (CID 10394266) is 2-(hexadecoxymethyl)pentyl 6-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl hydrogen phosphate.
What is the SMILES notation for 2-(hexadecoxymethyl)pentyl 6-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl hydrogen phosphate?
The canonical SMILES for 2-(hexadecoxymethyl)pentyl 6-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl hydrogen phosphate is CCCCCCCCCCCCCCCCOCC(CCC)COP(=O)(O)OCCCCCC[N+]12CCC(CC1)C(O)C2.
What is the InChIKey of 2-(hexadecoxymethyl)pentyl 6-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl hydrogen phosphate?
The InChIKey is GFXAVWXAMLEHCJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H70NO6P/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20-28-40-31-33(22-4-2)32-42-43(38,39)41-29-21-18-16-19-25-36-26-23-34(24-27-36)35(37)30-36/h33-35,37H,3-32H2,1-2H3/p+1.
What are the key properties of 2-(hexadecoxymethyl)pentyl 6-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl hydrogen phosphate?
2-(hexadecoxymethyl)pentyl 6-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl hydrogen phosphate has a molecular weight of 632.93 g/mol, XLogP of 9.20, 30 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecoxymethyl)pentyl 6-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl hydrogen phosphate is sourced from PubChem (CID 10394266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).