2-[[(2R)-2-(heptyl-hydroxy-oxidophosphaniumyl)oxy-3-octoxypropoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium

C23H52NO8P2+ — CID 101251752

IUPAC2-[[(2R)-2-(heptyl-hydroxy-oxidophosphaniumyl)oxy-3-octoxypropoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium
SMILESCCCCCCCCOC[C@H](CO[P+]([O-])(O)OCC[N+](C)(C)C)O[P+]([O-])(O)CCCCCCC
InChIInChI=1S/C23H51NO8P2/c1-6-8-10-12-13-15-18-29-21-23(32-33(25,26)20-16-14-11-9-7-2)22-31-34(27,28)30-19-17-24(3,4)5/h23H,6-22H2,1-5H3,(H-,25,26,27,28)/p+1/t23-/m1/s1
InChIKeyIACNVHFOIJXJKO-HSZRJFAPSA-O
MW532.62 g/mol
LogP3.60
Rot. Bonds24

About 2-[[(2R)-2-(heptyl-hydroxy-oxidophosphaniumyl)oxy-3-octoxypropoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium

2-[[(2R)-2-(heptyl-hydroxy-oxidophosphaniumyl)oxy-3-octoxypropoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium (PubChem CID 101251752) has the molecular formula C23H52NO8P2+ and a molecular weight of 532.62 g/mol. Its IUPAC name is 2-[[(2R)-2-(heptyl-hydroxy-oxidophosphaniumyl)oxy-3-octoxypropoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2-(heptyl-hydroxy-oxidophosphaniumyl)oxy-3-octoxypropoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium
PubChem CID101251752
Molecular FormulaC23H52NO8P2+
Molecular Weight532.62 g/mol
Exact Mass532.32
IUPAC Name2-[[(2R)-2-(heptyl-hydroxy-oxidophosphaniumyl)oxy-3-octoxypropoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium
SMILESCCCCCCCCOC[C@H](CO[P+]([O-])(O)OCC[N+](C)(C)C)O[P+]([O-])(O)CCCCCCC
InChIInChI=1S/C23H51NO8P2/c1-6-8-10-12-13-15-18-29-21-23(32-33(25,26)20-16-14-11-9-7-2)22-31-34(27,28)30-19-17-24(3,4)5/h23H,6-22H2,1-5H3,(H-,25,26,27,28)/p+1/t23-/m1/s1
InChIKeyIACNVHFOIJXJKO-HSZRJFAPSA-O
XLogP3.60
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

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
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
9,10-didecoxydecyl(trimethyl)azanium chloride
CID 22463699
(3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide
CID 175686312
2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137333771
10-(3-hexadecoxy-2-methoxypropoxy)decyl-trimethylazanium
CID 14654659
(3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride
CID 86243846
(2-hydroxy-3-tetradecoxypropyl)-trimethylazanium chloride
CID 88503365
[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18666108
[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10600815
(2S)-1-octoxypropan-2-ol
CID 55250295
trimethyl(2-octoxyethyl)azanium bromide
CID 158985306

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(heptyl-hydroxy-oxidophosphaniumyl)oxy-3-octoxypropoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2-(heptyl-hydroxy-oxidophosphaniumyl)oxy-3-octoxypropoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium (CID 101251752) is 2-[[(2R)-2-(heptyl-hydroxy-oxidophosphaniumyl)oxy-3-octoxypropoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2-(heptyl-hydroxy-oxidophosphaniumyl)oxy-3-octoxypropoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2-(heptyl-hydroxy-oxidophosphaniumyl)oxy-3-octoxypropoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium is CCCCCCCCOC[C@H](CO[P+]([O-])(O)OCC[N+](C)(C)C)O[P+]([O-])(O)CCCCCCC.
What is the InChIKey of 2-[[(2R)-2-(heptyl-hydroxy-oxidophosphaniumyl)oxy-3-octoxypropoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium?
The InChIKey is IACNVHFOIJXJKO-HSZRJFAPSA-O. The full InChI is InChI=1S/C23H51NO8P2/c1-6-8-10-12-13-15-18-29-21-23(32-33(25,26)20-16-14-11-9-7-2)22-31-34(27,28)30-19-17-24(3,4)5/h23H,6-22H2,1-5H3,(H-,25,26,27,28)/p+1/t23-/m1/s1.
What are the key properties of 2-[[(2R)-2-(heptyl-hydroxy-oxidophosphaniumyl)oxy-3-octoxypropoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium?
2-[[(2R)-2-(heptyl-hydroxy-oxidophosphaniumyl)oxy-3-octoxypropoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium has a molecular weight of 532.62 g/mol, XLogP of 3.60, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(heptyl-hydroxy-oxidophosphaniumyl)oxy-3-octoxypropoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 101251752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).