2-[[1-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-3-heptadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C44H76F17NO6P+ — CID 10510323

IUPAC2-[[1-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-3-heptadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C44H75F17NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-31-65-34-36(68-69(63,64)67-33-30-62(2,3)4)35-66-32-28-25-22-19-16-17-20-23-26-29-37(45,46)38(47,48)39(49,50)40(51,52)41(53,54)42(55,56)43(57,58)44(59,60)61/h36H,5-35H2,1-4H3/p+1
InChIKeyXIOWUWUGPNMWDJ-UHFFFAOYSA-O
MW1069.03 g/mol
LogP16.01
Rot. Bonds44

About 2-[[1-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-3-heptadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[1-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-3-heptadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 10510323) has the molecular formula C44H76F17NO6P+ and a molecular weight of 1069.03 g/mol. Its IUPAC name is 2-[[1-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-3-heptadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[1-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-3-heptadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID10510323
Molecular FormulaC44H76F17NO6P+
Molecular Weight1069.03 g/mol
Exact Mass1068.51
IUPAC Name2-[[1-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-3-heptadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C44H75F17NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-31-65-34-36(68-69(63,64)67-33-30-62(2,3)4)35-66-32-28-25-22-19-16-17-20-23-26-29-37(45,46)38(47,48)39(49,50)40(51,52)41(53,54)42(55,56)43(57,58)44(59,60)61/h36H,5-35H2,1-4H3/p+1
InChIKeyXIOWUWUGPNMWDJ-UHFFFAOYSA-O
XLogP16.01
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds44
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.03
LogP ≤ 516.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[1-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-3-heptadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 10009680
2-[1,3-bis[(E)-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-4-enoxy]propan-2-yloxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 102068318
2-[[(2S)-1-[(5Z,17Z)-docosa-5,17-dienoxy]-3-methoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87063081
2-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313112
2-[hydroxy-[1-(octadecylamino)-3-tetradecoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 19897857
2-[[1-[carbamoyl(methyl)amino]-3-icosoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313191
dodecyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl hydrogen phosphate
CID 101337544
2-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313170
2-[[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313162
2-[[1-[carbamoyl(hexadecyl)amino]-3-octadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313148
2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137333771
2-[2,3-bis(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)propoxy-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium
CID 100952760

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-3-heptadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[1-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-3-heptadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 10510323) is 2-[[1-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-3-heptadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[1-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-3-heptadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[1-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-3-heptadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[1-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-3-heptadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is XIOWUWUGPNMWDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H75F17NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-31-65-34-36(68-69(63,64)67-33-30-62(2,3)4)35-66-32-28-25-22-19-16-17-20-23-26-29-37(45,46)38(47,48)39(49,50)40(51,52)41(53,54)42(55,56)43(57,58)44(59,60)61/h36H,5-35H2,1-4H3/p+1.
What are the key properties of 2-[[1-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-3-heptadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[1-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-3-heptadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1069.03 g/mol, XLogP of 16.01, 44 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-3-heptadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 10510323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).