benzyl-bis(2-hydroxyethyl)-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)azanium

C26H23F25NO3+ — CID 101142280

IUPACbenzyl-bis(2-hydroxyethyl)-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)azanium
SMILESOCC[N+](CCO)(Cc1ccccc1)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H23F25NO3/c27-15(28,10-14(55)12-52(6-8-53,7-9-54)11-13-4-2-1-3-5-13)16(29,30)17(31,32)18(33,34)19(35,36)20(37,38)21(39,40)22(41,42)23(43,44)24(45,46)25(47,48)26(49,50)51/h1-5,14,53-55H,6-12H2/q+1
InChIKeyHDJAAKNRRXASCS-UHFFFAOYSA-N
MW872.42 g/mol
LogP8.29
Rot. Bonds20

About benzyl-bis(2-hydroxyethyl)-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)azanium

benzyl-bis(2-hydroxyethyl)-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)azanium (PubChem CID 101142280) has the molecular formula C26H23F25NO3+ and a molecular weight of 872.42 g/mol. Its IUPAC name is benzyl-bis(2-hydroxyethyl)-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)azanium.

Molecular Properties

Compound Namebenzyl-bis(2-hydroxyethyl)-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)azanium
PubChem CID101142280
Molecular FormulaC26H23F25NO3+
Molecular Weight872.42 g/mol
Exact Mass872.13
IUPAC Namebenzyl-bis(2-hydroxyethyl)-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)azanium
SMILESOCC[N+](CCO)(Cc1ccccc1)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H23F25NO3/c27-15(28,10-14(55)12-52(6-8-53,7-9-54)11-13-4-2-1-3-5-13)16(29,30)17(31,32)18(33,34)19(35,36)20(37,38)21(39,40)22(41,42)23(43,44)24(45,46)25(47,48)26(49,50)51/h1-5,14,53-55H,6-12H2/q+1
InChIKeyHDJAAKNRRXASCS-UHFFFAOYSA-N
XLogP8.29
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.42
LogP ≤ 58.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl-bis(2-hydroxyethyl)-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)azanium with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl-bis(2-hydroxyethyl)-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)azanium?
The IUPAC name of benzyl-bis(2-hydroxyethyl)-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)azanium (CID 101142280) is benzyl-bis(2-hydroxyethyl)-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)azanium.
What is the SMILES notation for benzyl-bis(2-hydroxyethyl)-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)azanium?
The canonical SMILES for benzyl-bis(2-hydroxyethyl)-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)azanium is OCC[N+](CCO)(Cc1ccccc1)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of benzyl-bis(2-hydroxyethyl)-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)azanium?
The InChIKey is HDJAAKNRRXASCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F25NO3/c27-15(28,10-14(55)12-52(6-8-53,7-9-54)11-13-4-2-1-3-5-13)16(29,30)17(31,32)18(33,34)19(35,36)20(37,38)21(39,40)22(41,42)23(43,44)24(45,46)25(47,48)26(49,50)51/h1-5,14,53-55H,6-12H2/q+1.
What are the key properties of benzyl-bis(2-hydroxyethyl)-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)azanium?
benzyl-bis(2-hydroxyethyl)-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)azanium has a molecular weight of 872.42 g/mol, XLogP of 8.29, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-bis(2-hydroxyethyl)-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)azanium is sourced from PubChem (CID 101142280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).