N-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide

C35H53N6O10P — CID 11204954

IUPACN-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide
SMILESCCCCCCCCOCC(COP(=O)(CCCCCC)Oc1ccc([N+](=O)[O-])cc1)NC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C35H53N6O10P/c1-3-5-7-9-10-14-24-48-26-28(27-49-52(47,25-15-8-6-4-2)50-30-19-17-29(18-20-30)40(43)44)37-33(42)16-12-11-13-23-36-31-21-22-32(41(45)46)35-34(31)38-51-39-35/h17-22,28,36H,3-16,23-27H2,1-2H3,(H,37,42)
InChIKeyUYUHGPQQJYPIGC-UHFFFAOYSA-N
MW748.82 g/mol
LogP8.74
Rot. Bonds29

About N-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide

N-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide (PubChem CID 11204954) has the molecular formula C35H53N6O10P and a molecular weight of 748.82 g/mol. Its IUPAC name is N-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide.

Molecular Properties

Compound NameN-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide
PubChem CID11204954
Molecular FormulaC35H53N6O10P
Molecular Weight748.82 g/mol
Exact Mass748.36
IUPAC NameN-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide
SMILESCCCCCCCCOCC(COP(=O)(CCCCCC)Oc1ccc([N+](=O)[O-])cc1)NC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C35H53N6O10P/c1-3-5-7-9-10-14-24-48-26-28(27-49-52(47,25-15-8-6-4-2)50-30-19-17-29(18-20-30)40(43)44)37-33(42)16-12-11-13-23-36-31-21-22-32(41(45)46)35-34(31)38-51-39-35/h17-22,28,36H,3-16,23-27H2,1-2H3,(H,37,42)
InChIKeyUYUHGPQQJYPIGC-UHFFFAOYSA-N
XLogP8.74
TPSA211.09 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.82
LogP ≤ 58.74
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-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide?
The IUPAC name of N-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide (CID 11204954) is N-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide.
What is the SMILES notation for N-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide?
The canonical SMILES for N-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide is CCCCCCCCOCC(COP(=O)(CCCCCC)Oc1ccc([N+](=O)[O-])cc1)NC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of N-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide?
The InChIKey is UYUHGPQQJYPIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N6O10P/c1-3-5-7-9-10-14-24-48-26-28(27-49-52(47,25-15-8-6-4-2)50-30-19-17-29(18-20-30)40(43)44)37-33(42)16-12-11-13-23-36-31-21-22-32(41(45)46)35-34(31)38-51-39-35/h17-22,28,36H,3-16,23-27H2,1-2H3,(H,37,42).
What are the key properties of N-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide?
N-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide has a molecular weight of 748.82 g/mol, XLogP of 8.74, 29 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide is sourced from PubChem (CID 11204954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).