2,3,4,5,6-pentaethoxy-1-(1,1,2-triethoxyhexadecyl)pyridin-1-ium

C37H70NO8+ — CID 19824433

IUPAC2,3,4,5,6-pentaethoxy-1-(1,1,2-triethoxyhexadecyl)pyridin-1-ium
SMILESCCCCCCCCCCCCCCC(OCC)C(OCC)(OCC)[n+]1c(OCC)c(OCC)c(OCC)c(OCC)c1OCC
InChIInChI=1S/C37H70NO8/c1-10-19-20-21-22-23-24-25-26-27-28-29-30-31(39-11-2)37(45-17-8,46-18-9)38-35(43-15-6)33(41-13-4)32(40-12-3)34(42-14-5)36(38)44-16-7/h31H,10-30H2,1-9H3/q+1
InChIKeyPVRXSIOVBYKSQK-UHFFFAOYSA-N
MW656.97 g/mol
LogP9.15
Rot. Bonds31

About 2,3,4,5,6-pentaethoxy-1-(1,1,2-triethoxyhexadecyl)pyridin-1-ium

2,3,4,5,6-pentaethoxy-1-(1,1,2-triethoxyhexadecyl)pyridin-1-ium (PubChem CID 19824433) has the molecular formula C37H70NO8+ and a molecular weight of 656.97 g/mol. Its IUPAC name is 2,3,4,5,6-pentaethoxy-1-(1,1,2-triethoxyhexadecyl)pyridin-1-ium.

Molecular Properties

Compound Name2,3,4,5,6-pentaethoxy-1-(1,1,2-triethoxyhexadecyl)pyridin-1-ium
PubChem CID19824433
Molecular FormulaC37H70NO8+
Molecular Weight656.97 g/mol
Exact Mass656.51
IUPAC Name2,3,4,5,6-pentaethoxy-1-(1,1,2-triethoxyhexadecyl)pyridin-1-ium
SMILESCCCCCCCCCCCCCCC(OCC)C(OCC)(OCC)[n+]1c(OCC)c(OCC)c(OCC)c(OCC)c1OCC
InChIInChI=1S/C37H70NO8/c1-10-19-20-21-22-23-24-25-26-27-28-29-30-31(39-11-2)37(45-17-8,46-18-9)38-35(43-15-6)33(41-13-4)32(40-12-3)34(42-14-5)36(38)44-16-7/h31H,10-30H2,1-9H3/q+1
InChIKeyPVRXSIOVBYKSQK-UHFFFAOYSA-N
XLogP9.15
TPSA77.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.97
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-butyl-5,6-diethoxytetradecane
CID 150193114
7,8-diethoxy-7-hexylhexadecane
CID 151716164
(3-ethoxy-2-methylnonan-2-yl)silane
CID 173242483
1,1,2,2,3-pentaethoxydecyl hydrogen sulfate
CID 88642884
1,1,2-triethoxyheptoxycarbonyloxy 1,1,2-triethoxyheptyl carbonate
CID 88505275
9-ethoxyoctadecane
CID 87148376
3-ethoxy-1,1,1-triphenyltridecane-2,2-diol
CID 67840227
2-ethoxytridecane
CID 54143367
(4R)-1-chloro-4-(triethoxymethyl)dodecane
CID 150029732
1,1,1,2-tetramethoxydecane;4-(triethoxymethyl)dodecane
CID 159659931
2-decoxy-1,1,1-tripropoxydecane
CID 161487302
7-(triethoxymethyl)pentadecan-1-amine
CID 150888831

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentaethoxy-1-(1,1,2-triethoxyhexadecyl)pyridin-1-ium?
The IUPAC name of 2,3,4,5,6-pentaethoxy-1-(1,1,2-triethoxyhexadecyl)pyridin-1-ium (CID 19824433) is 2,3,4,5,6-pentaethoxy-1-(1,1,2-triethoxyhexadecyl)pyridin-1-ium.
What is the SMILES notation for 2,3,4,5,6-pentaethoxy-1-(1,1,2-triethoxyhexadecyl)pyridin-1-ium?
The canonical SMILES for 2,3,4,5,6-pentaethoxy-1-(1,1,2-triethoxyhexadecyl)pyridin-1-ium is CCCCCCCCCCCCCCC(OCC)C(OCC)(OCC)[n+]1c(OCC)c(OCC)c(OCC)c(OCC)c1OCC.
What is the InChIKey of 2,3,4,5,6-pentaethoxy-1-(1,1,2-triethoxyhexadecyl)pyridin-1-ium?
The InChIKey is PVRXSIOVBYKSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70NO8/c1-10-19-20-21-22-23-24-25-26-27-28-29-30-31(39-11-2)37(45-17-8,46-18-9)38-35(43-15-6)33(41-13-4)32(40-12-3)34(42-14-5)36(38)44-16-7/h31H,10-30H2,1-9H3/q+1.
What are the key properties of 2,3,4,5,6-pentaethoxy-1-(1,1,2-triethoxyhexadecyl)pyridin-1-ium?
2,3,4,5,6-pentaethoxy-1-(1,1,2-triethoxyhexadecyl)pyridin-1-ium has a molecular weight of 656.97 g/mol, XLogP of 9.15, 31 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentaethoxy-1-(1,1,2-triethoxyhexadecyl)pyridin-1-ium is sourced from PubChem (CID 19824433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).