azane;[(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] 12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoate

C30H52N5O13P — CID 131879586

About azane;[(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] 12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoate

azane;[(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] 12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoate (PubChem CID 131879586) has the molecular formula C30H52N5O13P and a molecular weight of 721.74 g/mol. Its IUPAC name is azane;[(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] 12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoate.

Molecular Properties

• Compound Name: azane;[(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] 12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoate
• PubChem CID: 131879586
• Molecular Formula: C30H52N5O13P
• Molecular Weight: 721.74 g/mol
• Exact Mass: 721.33
• IUPAC Name: azane;[(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] 12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoate
• SMILES: CCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12.N
• InChI: InChI=1S/C30H49N4O13P.H3N/c1-2-3-11-14-27(37)43-21-24(22-45-48(41,42)44-20-23(36)19-35)46-28(38)15-12-9-7-5-4-6-8-10-13-18-31-25-16-17-26(34(39)40)30-29(25)32-47-33-30;/h16-17,23-24,31,35-36H,2-15,18-22H2,1H3,(H,41,42);1H3/t23?,24-;/m1./s1
• InChIKey: TYLQEAARFFTBSD-RETUOTIWSA-N
• XLogP: 5.13
• TPSA: 277.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.74
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of azane;[(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] 12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoate?

The IUPAC name of azane;[(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] 12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoate (CID 131879586) is azane;[(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] 12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoate.

What is the SMILES notation for azane;[(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] 12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoate?

The canonical SMILES for azane;[(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] 12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoate is CCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12.N.

What is the InChIKey of azane;[(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] 12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoate?

The InChIKey is TYLQEAARFFTBSD-RETUOTIWSA-N. The full InChI is InChI=1S/C30H49N4O13P.H3N/c1-2-3-11-14-27(37)43-21-24(22-45-48(41,42)44-20-23(36)19-35)46-28(38)15-12-9-7-5-4-6-8-10-13-18-31-25-16-17-26(34(39)40)30-29(25)32-47-33-30;/h16-17,23-24,31,35-36H,2-15,18-22H2,1H3,(H,41,42);1H3/t23?,24-;/m1./s1.

What are the key properties of azane;[(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] 12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoate?

azane;[(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] 12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoate has a molecular weight of 721.74 g/mol, XLogP of 5.13, 28 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for azane;[(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] 12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoate is sourced from PubChem (CID 131879586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).