2-[hydroxy-[(2R)-2-[6-[[4-[hydroxy(oxo)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium

C38H66N5O11P+2 — CID 100924179

IUPAC2-[hydroxy-[(2R)-2-[6-[[4-[hydroxy(oxo)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P+]([O-])(O)OCC[N+](C)(C)C)OC(=O)CCCCCNc1ccc([N+](=O)O)c2nonc12
InChIInChI=1S/C38H65N5O11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-35(44)50-30-32(31-52-55(48,49)51-29-28-43(2,3)4)53-36(45)24-21-19-22-27-39-33-25-26-34(42(46)47)38-37(33)40-54-41-38/h12-13,25-26,32H,5-11,14-24,27-31H2,1-4H3,(H2-,39,41,46,47,48,49)/q+1/p+1/b13-12-/t32-/m1/s1
InChIKeyXNSJRKVRMNHSGT-RJPFEDOUSA-O
MW799.94 g/mol
LogP7.26
Rot. Bonds33

About 2-[hydroxy-[(2R)-2-[6-[[4-[hydroxy(oxo)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-[6-[[4-[hydroxy(oxo)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium (PubChem CID 100924179) has the molecular formula C38H66N5O11P+2 and a molecular weight of 799.94 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[6-[[4-[hydroxy(oxo)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(2R)-2-[6-[[4-[hydroxy(oxo)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium
PubChem CID100924179
Molecular FormulaC38H66N5O11P+2
Molecular Weight799.94 g/mol
Exact Mass799.45
IUPAC Name2-[hydroxy-[(2R)-2-[6-[[4-[hydroxy(oxo)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P+]([O-])(O)OCC[N+](C)(C)C)OC(=O)CCCCCNc1ccc([N+](=O)O)c2nonc12
InChIInChI=1S/C38H65N5O11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-35(44)50-30-32(31-52-55(48,49)51-29-28-43(2,3)4)53-36(45)24-21-19-22-27-39-33-25-26-34(42(46)47)38-37(33)40-54-41-38/h12-13,25-26,32H,5-11,14-24,27-31H2,1-4H3,(H2-,39,41,46,47,48,49)/q+1/p+1/b13-12-/t32-/m1/s1
InChIKeyXNSJRKVRMNHSGT-RJPFEDOUSA-O
XLogP7.26
TPSA205.61 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.94
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[hydroxy-[(2R)-2-[6-[[4-[hydroxy(oxo)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[hydroxy-[(2R)-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]-3-octadec-9-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 54146187
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] (Z)-octadec-9-enoate
CID 87377581
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 6540672
[(2R)-2-hydroperoxy-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 118390104
2-[2-[(Z)-henicos-11-enoyl]oxy-3-nonadecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
CID 164504386
2-[2-[(Z)-tetracos-13-enoyl]oxy-3-triacontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
CID 164505757
2-[carboxy-[3-hexacosanoyloxy-2-[(Z)-tridec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
CID 164510056
2-[carboxy-[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
CID 164504954
2-[2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxy-3-hentetracontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
CID 164507032
2-[carboxy-[2-[(31Z,34Z)-dotetraconta-31,34-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
CID 164510225
2-[3-heptatriacontanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
CID 164507111
2-[carboxy-[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]methoxy]ethyl-trimethylazanium
CID 164507718

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-2-[6-[[4-[hydroxy(oxo)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(2R)-2-[6-[[4-[hydroxy(oxo)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium (CID 100924179) is 2-[hydroxy-[(2R)-2-[6-[[4-[hydroxy(oxo)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(2R)-2-[6-[[4-[hydroxy(oxo)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(2R)-2-[6-[[4-[hydroxy(oxo)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P+]([O-])(O)OCC[N+](C)(C)C)OC(=O)CCCCCNc1ccc([N+](=O)O)c2nonc12.
What is the InChIKey of 2-[hydroxy-[(2R)-2-[6-[[4-[hydroxy(oxo)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium?
The InChIKey is XNSJRKVRMNHSGT-RJPFEDOUSA-O. The full InChI is InChI=1S/C38H65N5O11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-35(44)50-30-32(31-52-55(48,49)51-29-28-43(2,3)4)53-36(45)24-21-19-22-27-39-33-25-26-34(42(46)47)38-37(33)40-54-41-38/h12-13,25-26,32H,5-11,14-24,27-31H2,1-4H3,(H2-,39,41,46,47,48,49)/q+1/p+1/b13-12-/t32-/m1/s1.
What are the key properties of 2-[hydroxy-[(2R)-2-[6-[[4-[hydroxy(oxo)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium?
2-[hydroxy-[(2R)-2-[6-[[4-[hydroxy(oxo)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium has a molecular weight of 799.94 g/mol, XLogP of 7.26, 33 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(2R)-2-[6-[[4-[hydroxy(oxo)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 100924179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).