N-[1-hexadecoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide

C49H81N6O10P — CID 11240051

IUPACN-[1-hexadecoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(CCCCCC)Oc1ccc([N+](=O)[O-])cc1)NC(=O)CCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C49H81N6O10P/c1-3-5-7-9-10-11-12-13-14-15-19-22-25-28-38-62-40-42(41-63-66(61,39-29-8-6-4-2)64-44-33-31-43(32-34-44)54(57)58)51-47(56)30-26-23-20-17-16-18-21-24-27-37-50-45-35-36-46(55(59)60)49-48(45)52-65-53-49/h31-36,42,50H,3-30,37-41H2,1-2H3,(H,51,56)
InChIKeyJBQILCUVSHEEGC-UHFFFAOYSA-N
MW945.19 g/mol
LogP14.20
Rot. Bonds43

About N-[1-hexadecoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide

N-[1-hexadecoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide (PubChem CID 11240051) has the molecular formula C49H81N6O10P and a molecular weight of 945.19 g/mol. Its IUPAC name is N-[1-hexadecoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide.

Molecular Properties

Compound NameN-[1-hexadecoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide
PubChem CID11240051
Molecular FormulaC49H81N6O10P
Molecular Weight945.19 g/mol
Exact Mass944.58
IUPAC NameN-[1-hexadecoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(CCCCCC)Oc1ccc([N+](=O)[O-])cc1)NC(=O)CCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C49H81N6O10P/c1-3-5-7-9-10-11-12-13-14-15-19-22-25-28-38-62-40-42(41-63-66(61,39-29-8-6-4-2)64-44-33-31-43(32-34-44)54(57)58)51-47(56)30-26-23-20-17-16-18-21-24-27-37-50-45-35-36-46(55(59)60)49-48(45)52-65-53-49/h31-36,42,50H,3-30,37-41H2,1-2H3,(H,51,56)
InChIKeyJBQILCUVSHEEGC-UHFFFAOYSA-N
XLogP14.20
TPSA211.09 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds43
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.19
LogP ≤ 514.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-hexadecoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide?
The IUPAC name of N-[1-hexadecoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide (CID 11240051) is N-[1-hexadecoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide.
What is the SMILES notation for N-[1-hexadecoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide?
The canonical SMILES for N-[1-hexadecoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide is CCCCCCCCCCCCCCCCOCC(COP(=O)(CCCCCC)Oc1ccc([N+](=O)[O-])cc1)NC(=O)CCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of N-[1-hexadecoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide?
The InChIKey is JBQILCUVSHEEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H81N6O10P/c1-3-5-7-9-10-11-12-13-14-15-19-22-25-28-38-62-40-42(41-63-66(61,39-29-8-6-4-2)64-44-33-31-43(32-34-44)54(57)58)51-47(56)30-26-23-20-17-16-18-21-24-27-37-50-45-35-36-46(55(59)60)49-48(45)52-65-53-49/h31-36,42,50H,3-30,37-41H2,1-2H3,(H,51,56).
What are the key properties of N-[1-hexadecoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide?
N-[1-hexadecoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide has a molecular weight of 945.19 g/mol, XLogP of 14.20, 43 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hexadecoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide is sourced from PubChem (CID 11240051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).