2-(4-carbamoylpyridin-1-ium-1-yl)ethyl 3-(tridecylcarbamoyloxy)propyl phosphate

C25H44N3O7P — CID 70468686

IUPAC2-(4-carbamoylpyridin-1-ium-1-yl)ethyl 3-(tridecylcarbamoyloxy)propyl phosphate
SMILESCCCCCCCCCCCCCNC(=O)OCCCOP(=O)([O-])OCC[n+]1ccc(C(N)=O)cc1
InChIInChI=1S/C25H44N3O7P/c1-2-3-4-5-6-7-8-9-10-11-12-16-27-25(30)33-20-13-21-34-36(31,32)35-22-19-28-17-14-23(15-18-28)24(26)29/h14-15,17-18H,2-13,16,19-22H2,1H3,(H3-,26,27,29,30,31,32)
InChIKeyLCPWKTVSLJMBJN-UHFFFAOYSA-N
MW529.62 g/mol
LogP4.00
Rot. Bonds22

About 2-(4-carbamoylpyridin-1-ium-1-yl)ethyl 3-(tridecylcarbamoyloxy)propyl phosphate

2-(4-carbamoylpyridin-1-ium-1-yl)ethyl 3-(tridecylcarbamoyloxy)propyl phosphate (PubChem CID 70468686) has the molecular formula C25H44N3O7P and a molecular weight of 529.62 g/mol. Its IUPAC name is 2-(4-carbamoylpyridin-1-ium-1-yl)ethyl 3-(tridecylcarbamoyloxy)propyl phosphate.

Molecular Properties

Compound Name2-(4-carbamoylpyridin-1-ium-1-yl)ethyl 3-(tridecylcarbamoyloxy)propyl phosphate
PubChem CID70468686
Molecular FormulaC25H44N3O7P
Molecular Weight529.62 g/mol
Exact Mass529.29
IUPAC Name2-(4-carbamoylpyridin-1-ium-1-yl)ethyl 3-(tridecylcarbamoyloxy)propyl phosphate
SMILESCCCCCCCCCCCCCNC(=O)OCCCOP(=O)([O-])OCC[n+]1ccc(C(N)=O)cc1
InChIInChI=1S/C25H44N3O7P/c1-2-3-4-5-6-7-8-9-10-11-12-16-27-25(30)33-20-13-21-34-36(31,32)35-22-19-28-17-14-23(15-18-28)24(26)29/h14-15,17-18H,2-13,16,19-22H2,1H3,(H3-,26,27,29,30,31,32)
InChIKeyLCPWKTVSLJMBJN-UHFFFAOYSA-N
XLogP4.00
TPSA143.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.00
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'}

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Related Compounds

hexadecyl 2-pyridin-1-ium-1-ylethyl phosphate
CID 23641652
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide
CID 11467950
[(1S,2S,3R,4R)-3-(octadecylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 2-(1,3-thiazol-3-ium-3-yl)ethyl phosphate
CID 10009378
2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl phosphate
CID 58922904
azane;octyl N-octylcarbamate
CID 175531380
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate
CID 19779809
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate bromide
CID 19779808

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoylpyridin-1-ium-1-yl)ethyl 3-(tridecylcarbamoyloxy)propyl phosphate?
The IUPAC name of 2-(4-carbamoylpyridin-1-ium-1-yl)ethyl 3-(tridecylcarbamoyloxy)propyl phosphate (CID 70468686) is 2-(4-carbamoylpyridin-1-ium-1-yl)ethyl 3-(tridecylcarbamoyloxy)propyl phosphate.
What is the SMILES notation for 2-(4-carbamoylpyridin-1-ium-1-yl)ethyl 3-(tridecylcarbamoyloxy)propyl phosphate?
The canonical SMILES for 2-(4-carbamoylpyridin-1-ium-1-yl)ethyl 3-(tridecylcarbamoyloxy)propyl phosphate is CCCCCCCCCCCCCNC(=O)OCCCOP(=O)([O-])OCC[n+]1ccc(C(N)=O)cc1.
What is the InChIKey of 2-(4-carbamoylpyridin-1-ium-1-yl)ethyl 3-(tridecylcarbamoyloxy)propyl phosphate?
The InChIKey is LCPWKTVSLJMBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N3O7P/c1-2-3-4-5-6-7-8-9-10-11-12-16-27-25(30)33-20-13-21-34-36(31,32)35-22-19-28-17-14-23(15-18-28)24(26)29/h14-15,17-18H,2-13,16,19-22H2,1H3,(H3-,26,27,29,30,31,32).
What are the key properties of 2-(4-carbamoylpyridin-1-ium-1-yl)ethyl 3-(tridecylcarbamoyloxy)propyl phosphate?
2-(4-carbamoylpyridin-1-ium-1-yl)ethyl 3-(tridecylcarbamoyloxy)propyl phosphate has a molecular weight of 529.62 g/mol, XLogP of 4.00, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamoylpyridin-1-ium-1-yl)ethyl 3-(tridecylcarbamoyloxy)propyl phosphate is sourced from PubChem (CID 70468686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).