2-[hydroxy-[(2S)-3-[15-[(1R,3S)-3-[15-[(2S)-3-[hydroxy-oxido-[2-(trimethylazaniumyl)ethoxy]phosphaniumyl]oxy-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium

C91H188N2O12P2+2 — CID 101379172

IUPAC2-[hydroxy-[(2S)-3-[15-[(1R,3S)-3-[15-[(2S)-3-[hydroxy-oxido-[2-(trimethylazaniumyl)ethoxy]phosphaniumyl]oxy-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCO[C@@H](COCCCCCCCCCCCCCCC[C@@H]1CC[C@H](CCCCCCCCCCCCCCCOC[C@@H](CO[P+]([O-])(O)OCC[N+](C)(C)C)OCC[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C1)CO[P+]([O-])(O)OCC[N+](C)(C)C
InChIInChI=1S/C91H186N2O12P2/c1-80(2)49-43-51-82(5)53-45-55-84(7)57-47-59-86(9)65-71-100-90(78-104-106(94,95)102-73-67-92(11,12)13)76-98-69-41-37-33-29-25-21-17-19-23-27-31-35-39-61-88-63-64-89(75-88)62-40-36-32-28-24-20-18-22-26-30-34-38-42-70-99-77-91(79-105-107(96,97)103-74-68-93(14,15)16)101-72-66-87(10)60-48-58-85(8)56-46-54-83(6)52-44-50-81(3)4/h80-91H,17-79H2,1-16H3/p+2/t82-,83-,84-,85-,86+,87+,88-,89+,90+,91+/m1/s1
InChIKeyFBCIVNTVDZIJNM-QUHFNCBDSA-P
MW1564.45 g/mol
LogP24.60
Rot. Bonds82

About 2-[hydroxy-[(2S)-3-[15-[(1R,3S)-3-[15-[(2S)-3-[hydroxy-oxido-[2-(trimethylazaniumyl)ethoxy]phosphaniumyl]oxy-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium

2-[hydroxy-[(2S)-3-[15-[(1R,3S)-3-[15-[(2S)-3-[hydroxy-oxido-[2-(trimethylazaniumyl)ethoxy]phosphaniumyl]oxy-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium (PubChem CID 101379172) has the molecular formula C91H188N2O12P2+2 and a molecular weight of 1564.45 g/mol. Its IUPAC name is 2-[hydroxy-[(2S)-3-[15-[(1R,3S)-3-[15-[(2S)-3-[hydroxy-oxido-[2-(trimethylazaniumyl)ethoxy]phosphaniumyl]oxy-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(2S)-3-[15-[(1R,3S)-3-[15-[(2S)-3-[hydroxy-oxido-[2-(trimethylazaniumyl)ethoxy]phosphaniumyl]oxy-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium
PubChem CID101379172
Molecular FormulaC91H188N2O12P2+2
Molecular Weight1564.45 g/mol
Exact Mass1563.36
IUPAC Name2-[hydroxy-[(2S)-3-[15-[(1R,3S)-3-[15-[(2S)-3-[hydroxy-oxido-[2-(trimethylazaniumyl)ethoxy]phosphaniumyl]oxy-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCO[C@@H](COCCCCCCCCCCCCCCC[C@@H]1CC[C@H](CCCCCCCCCCCCCCCOC[C@@H](CO[P+]([O-])(O)OCC[N+](C)(C)C)OCC[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C1)CO[P+]([O-])(O)OCC[N+](C)(C)C
InChIInChI=1S/C91H186N2O12P2/c1-80(2)49-43-51-82(5)53-45-55-84(7)57-47-59-86(9)65-71-100-90(78-104-106(94,95)102-73-67-92(11,12)13)76-98-69-41-37-33-29-25-21-17-19-23-27-31-35-39-61-88-63-64-89(75-88)62-40-36-32-28-24-20-18-22-26-30-34-38-42-70-99-77-91(79-105-107(96,97)103-74-68-93(14,15)16)101-72-66-87(10)60-48-58-85(8)56-46-54-83(6)52-44-50-81(3)4/h80-91H,17-79H2,1-16H3/p+2/t82-,83-,84-,85-,86+,87+,88-,89+,90+,91+/m1/s1
InChIKeyFBCIVNTVDZIJNM-QUHFNCBDSA-P
XLogP24.60
TPSA160.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds82
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001564.45
LogP ≤ 524.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[hydroxy-[(2S)-3-[15-[(1R,3S)-3-[15-[(2S)-3-[hydroxy-oxido-[2-(trimethylazaniumyl)ethoxy]phosphaniumyl]oxy-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

(2R)-3-[15-[(1R,3S)-3-[15-[(2R)-3-amino-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-amine
CID 23657713
2-[[(2R)-2-(heptyl-hydroxy-oxidophosphaniumyl)oxy-3-octoxypropoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium
CID 101251752
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
3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]-2-(3,7,11-trimethyldodecoxy)propan-1-ol
CID 18609816
3-non-8-enoxy-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol
CID 168868394
[(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177397477
3-[15-[4-[4-[15-[3-hydroxy-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]pentadecoxy]phenyl]phenoxy]pentadecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-ol
CID 15487025
1-[3-[2-[2-[2-[2-[2-[2-[3-[3-[2-[2-[2-[2-[2-[2-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyldisulfanyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]-3,7,11,15-tetramethylhexadecane
CID 102516230
2-[[(2R)-2-hexadecanoyloxy-3-[8-[(1S,2S)-2-[[(1S,2S)-2-propylcyclopropyl]methyl]cyclopropyl]octanoyloxy]propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium
CID 122220162
(2R)-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]-3-[(3S,7R,11S)-3,7,11-trimethyltridecoxy]propan-1-ol
CID 54669600
(2R)-3-[(3S,11S)-3,11-dimethyltetradecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol
CID 42626536
2-[2-[2-[2-[(2R)-2,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate
CID 101257224

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2S)-3-[15-[(1R,3S)-3-[15-[(2S)-3-[hydroxy-oxido-[2-(trimethylazaniumyl)ethoxy]phosphaniumyl]oxy-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(2S)-3-[15-[(1R,3S)-3-[15-[(2S)-3-[hydroxy-oxido-[2-(trimethylazaniumyl)ethoxy]phosphaniumyl]oxy-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium (CID 101379172) is 2-[hydroxy-[(2S)-3-[15-[(1R,3S)-3-[15-[(2S)-3-[hydroxy-oxido-[2-(trimethylazaniumyl)ethoxy]phosphaniumyl]oxy-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(2S)-3-[15-[(1R,3S)-3-[15-[(2S)-3-[hydroxy-oxido-[2-(trimethylazaniumyl)ethoxy]phosphaniumyl]oxy-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(2S)-3-[15-[(1R,3S)-3-[15-[(2S)-3-[hydroxy-oxido-[2-(trimethylazaniumyl)ethoxy]phosphaniumyl]oxy-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium is CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCO[C@@H](COCCCCCCCCCCCCCCC[C@@H]1CC[C@H](CCCCCCCCCCCCCCCOC[C@@H](CO[P+]([O-])(O)OCC[N+](C)(C)C)OCC[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C1)CO[P+]([O-])(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[(2S)-3-[15-[(1R,3S)-3-[15-[(2S)-3-[hydroxy-oxido-[2-(trimethylazaniumyl)ethoxy]phosphaniumyl]oxy-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium?
The InChIKey is FBCIVNTVDZIJNM-QUHFNCBDSA-P. The full InChI is InChI=1S/C91H186N2O12P2/c1-80(2)49-43-51-82(5)53-45-55-84(7)57-47-59-86(9)65-71-100-90(78-104-106(94,95)102-73-67-92(11,12)13)76-98-69-41-37-33-29-25-21-17-19-23-27-31-35-39-61-88-63-64-89(75-88)62-40-36-32-28-24-20-18-22-26-30-34-38-42-70-99-77-91(79-105-107(96,97)103-74-68-93(14,15)16)101-72-66-87(10)60-48-58-85(8)56-46-54-83(6)52-44-50-81(3)4/h80-91H,17-79H2,1-16H3/p+2/t82-,83-,84-,85-,86+,87+,88-,89+,90+,91+/m1/s1.
What are the key properties of 2-[hydroxy-[(2S)-3-[15-[(1R,3S)-3-[15-[(2S)-3-[hydroxy-oxido-[2-(trimethylazaniumyl)ethoxy]phosphaniumyl]oxy-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium?
2-[hydroxy-[(2S)-3-[15-[(1R,3S)-3-[15-[(2S)-3-[hydroxy-oxido-[2-(trimethylazaniumyl)ethoxy]phosphaniumyl]oxy-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium has a molecular weight of 1564.45 g/mol, XLogP of 24.60, 82 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(2S)-3-[15-[(1R,3S)-3-[15-[(2S)-3-[hydroxy-oxido-[2-(trimethylazaniumyl)ethoxy]phosphaniumyl]oxy-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 101379172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).