2-[[(2R)-3-hexanoyloxy-2-[6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C26H42N4O11P+ — CID 101402209

IUPAC2-[[(2R)-3-hexanoyloxy-2-[6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C26H41N4O11P/c1-5-6-8-12-23(31)37-18-21(19-39-42(35,36)38-17-16-30(2,3)4)40-24(32)13-10-7-9-11-20-14-15-22(29(33)34)26-25(20)27-41-28-26/h14-15,21H,5-13,16-19H2,1-4H3/p+1/t21-/m1/s1
InChIKeyYOUWQWHFGLHIDZ-OAQYLSRUSA-O
MW617.61 g/mol
LogP4.11
Rot. Bonds21

About 2-[[(2R)-3-hexanoyloxy-2-[6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-hexanoyloxy-2-[6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 101402209) has the molecular formula C26H42N4O11P+ and a molecular weight of 617.61 g/mol. Its IUPAC name is 2-[[(2R)-3-hexanoyloxy-2-[6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-3-hexanoyloxy-2-[6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID101402209
Molecular FormulaC26H42N4O11P+
Molecular Weight617.61 g/mol
Exact Mass617.26
IUPAC Name2-[[(2R)-3-hexanoyloxy-2-[6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C26H41N4O11P/c1-5-6-8-12-23(31)37-18-21(19-39-42(35,36)38-17-16-30(2,3)4)40-24(32)13-10-7-9-11-20-14-15-22(29(33)34)26-25(20)27-41-28-26/h14-15,21H,5-13,16-19H2,1-4H3/p+1/t21-/m1/s1
InChIKeyYOUWQWHFGLHIDZ-OAQYLSRUSA-O
XLogP4.11
TPSA190.42 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.61
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-3-hexadecanoyloxy-2-[6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 102255852
2-[hydroxy-[(2R)-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]-3-octadec-9-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 54146187
2-[[(2R)-2,3-bis[6-(4-hexylphenyl)hexanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 101175099
tris(2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium);phosphate
CID 157454298
2-[[(2S)-3-docosanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134742731
2-[(3-decanoyloxy-2-icosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78383989
2-[hydroxy-(2-tricosanoyloxy-3-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 78384001
2-[hydroxy-[(2R)-2-octadecanoyloxy-3-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313728
2-[[(2R)-2-hexadecanoyloxy-3-hexatriacontanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313790
2-[[(2R)-2-dodecanoyloxy-3-nonanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 135397757
2-[hydroxy-(2-nonadecanoyloxy-3-nonanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 78384291
2-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 129010139

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-hexanoyloxy-2-[6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-3-hexanoyloxy-2-[6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 101402209) is 2-[[(2R)-3-hexanoyloxy-2-[6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-3-hexanoyloxy-2-[6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-3-hexanoyloxy-2-[6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of 2-[[(2R)-3-hexanoyloxy-2-[6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is YOUWQWHFGLHIDZ-OAQYLSRUSA-O. The full InChI is InChI=1S/C26H41N4O11P/c1-5-6-8-12-23(31)37-18-21(19-39-42(35,36)38-17-16-30(2,3)4)40-24(32)13-10-7-9-11-20-14-15-22(29(33)34)26-25(20)27-41-28-26/h14-15,21H,5-13,16-19H2,1-4H3/p+1/t21-/m1/s1.
What are the key properties of 2-[[(2R)-3-hexanoyloxy-2-[6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-3-hexanoyloxy-2-[6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 617.61 g/mol, XLogP of 4.11, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3-hexanoyloxy-2-[6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 101402209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).