6-(4-tert-butylpyridin-1-ium-1-yl)hexyl 2-(hexadecoxymethyl)pentyl hydrogen phosphate

C37H71NO5P+ — CID 10416701

IUPAC6-(4-tert-butylpyridin-1-ium-1-yl)hexyl 2-(hexadecoxymethyl)pentyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCC(CCC)COP(=O)(O)OCCCCCC[n+]1ccc(C(C)(C)C)cc1
InChIInChI=1S/C37H70NO5P/c1-6-8-9-10-11-12-13-14-15-16-17-18-20-23-31-41-33-35(25-7-2)34-43-44(39,40)42-32-24-21-19-22-28-38-29-26-36(27-30-38)37(3,4)5/h26-27,29-30,35H,6-25,28,31-34H2,1-5H3/p+1
InChIKeyMVDGCRAIWWHJJH-UHFFFAOYSA-O
MW640.95 g/mol
LogP10.88
Rot. Bonds30

About 6-(4-tert-butylpyridin-1-ium-1-yl)hexyl 2-(hexadecoxymethyl)pentyl hydrogen phosphate

6-(4-tert-butylpyridin-1-ium-1-yl)hexyl 2-(hexadecoxymethyl)pentyl hydrogen phosphate (PubChem CID 10416701) has the molecular formula C37H71NO5P+ and a molecular weight of 640.95 g/mol. Its IUPAC name is 6-(4-tert-butylpyridin-1-ium-1-yl)hexyl 2-(hexadecoxymethyl)pentyl hydrogen phosphate.

Molecular Properties

Compound Name6-(4-tert-butylpyridin-1-ium-1-yl)hexyl 2-(hexadecoxymethyl)pentyl hydrogen phosphate
PubChem CID10416701
Molecular FormulaC37H71NO5P+
Molecular Weight640.95 g/mol
Exact Mass640.51
IUPAC Name6-(4-tert-butylpyridin-1-ium-1-yl)hexyl 2-(hexadecoxymethyl)pentyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCC(CCC)COP(=O)(O)OCCCCCC[n+]1ccc(C(C)(C)C)cc1
InChIInChI=1S/C37H70NO5P/c1-6-8-9-10-11-12-13-14-15-16-17-18-20-23-31-41-33-35(25-7-2)34-43-44(39,40)42-32-24-21-19-22-28-38-29-26-36(27-30-38)37(3,4)5/h26-27,29-30,35H,6-25,28,31-34H2,1-5H3/p+1
InChIKeyMVDGCRAIWWHJJH-UHFFFAOYSA-O
XLogP10.88
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.95
LogP ≤ 510.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(hexadecoxymethyl)pentyl 6-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl hydrogen phosphate
CID 10394266
3,3-dimethylbutyl [(2R)-2-(hexadecoxymethyl)-4-oxopentyl] hydrogen phosphate
CID 118636738
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
bis(2-decylpentadecyl) hydrogen phosphate
CID 57320275
1,1-diphenylethyl hexyl hydrogen phosphate
CID 67462386
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

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylpyridin-1-ium-1-yl)hexyl 2-(hexadecoxymethyl)pentyl hydrogen phosphate?
The IUPAC name of 6-(4-tert-butylpyridin-1-ium-1-yl)hexyl 2-(hexadecoxymethyl)pentyl hydrogen phosphate (CID 10416701) is 6-(4-tert-butylpyridin-1-ium-1-yl)hexyl 2-(hexadecoxymethyl)pentyl hydrogen phosphate.
What is the SMILES notation for 6-(4-tert-butylpyridin-1-ium-1-yl)hexyl 2-(hexadecoxymethyl)pentyl hydrogen phosphate?
The canonical SMILES for 6-(4-tert-butylpyridin-1-ium-1-yl)hexyl 2-(hexadecoxymethyl)pentyl hydrogen phosphate is CCCCCCCCCCCCCCCCOCC(CCC)COP(=O)(O)OCCCCCC[n+]1ccc(C(C)(C)C)cc1.
What is the InChIKey of 6-(4-tert-butylpyridin-1-ium-1-yl)hexyl 2-(hexadecoxymethyl)pentyl hydrogen phosphate?
The InChIKey is MVDGCRAIWWHJJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H70NO5P/c1-6-8-9-10-11-12-13-14-15-16-17-18-20-23-31-41-33-35(25-7-2)34-43-44(39,40)42-32-24-21-19-22-28-38-29-26-36(27-30-38)37(3,4)5/h26-27,29-30,35H,6-25,28,31-34H2,1-5H3/p+1.
What are the key properties of 6-(4-tert-butylpyridin-1-ium-1-yl)hexyl 2-(hexadecoxymethyl)pentyl hydrogen phosphate?
6-(4-tert-butylpyridin-1-ium-1-yl)hexyl 2-(hexadecoxymethyl)pentyl hydrogen phosphate has a molecular weight of 640.95 g/mol, XLogP of 10.88, 30 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylpyridin-1-ium-1-yl)hexyl 2-(hexadecoxymethyl)pentyl hydrogen phosphate is sourced from PubChem (CID 10416701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).