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

C26H35N6O9P — CID 644117

IUPACN-[2-[hexyl-(4-nitrophenoxy)phosphoryl]oxyethyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide
SMILESCCCCCCP(=O)(OCCNC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H35N6O9P/c1-2-3-4-8-19-42(38,40-21-12-10-20(11-13-21)31(34)35)39-18-17-28-24(33)9-6-5-7-16-27-22-14-15-23(32(36)37)26-25(22)29-41-30-26/h10-15,27H,2-9,16-19H2,1H3,(H,28,33)
InChIKeyZFHHVTNYROZCIO-UHFFFAOYSA-N
MW606.57 g/mol
LogP6.00
Rot. Bonds20

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

N-[2-[hexyl-(4-nitrophenoxy)phosphoryl]oxyethyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide (PubChem CID 644117) has the molecular formula C26H35N6O9P and a molecular weight of 606.57 g/mol. Its IUPAC name is N-[2-[hexyl-(4-nitrophenoxy)phosphoryl]oxyethyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide.

Molecular Properties

Compound NameN-[2-[hexyl-(4-nitrophenoxy)phosphoryl]oxyethyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide
PubChem CID644117
Molecular FormulaC26H35N6O9P
Molecular Weight606.57 g/mol
Exact Mass606.22
IUPAC NameN-[2-[hexyl-(4-nitrophenoxy)phosphoryl]oxyethyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide
SMILESCCCCCCP(=O)(OCCNC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H35N6O9P/c1-2-3-4-8-19-42(38,40-21-12-10-20(11-13-21)31(34)35)39-18-17-28-24(33)9-6-5-7-16-27-22-14-15-23(32(36)37)26-25(22)29-41-30-26/h10-15,27H,2-9,16-19H2,1H3,(H,28,33)
InChIKeyZFHHVTNYROZCIO-UHFFFAOYSA-N
XLogP6.00
TPSA201.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.57
LogP ≤ 56.00
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[hexyl-(4-nitrophenoxy)phosphoryl]oxyethyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide?
The IUPAC name of N-[2-[hexyl-(4-nitrophenoxy)phosphoryl]oxyethyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide (CID 644117) is N-[2-[hexyl-(4-nitrophenoxy)phosphoryl]oxyethyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide.
What is the SMILES notation for N-[2-[hexyl-(4-nitrophenoxy)phosphoryl]oxyethyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide?
The canonical SMILES for N-[2-[hexyl-(4-nitrophenoxy)phosphoryl]oxyethyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide is CCCCCCP(=O)(OCCNC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[hexyl-(4-nitrophenoxy)phosphoryl]oxyethyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide?
The InChIKey is ZFHHVTNYROZCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N6O9P/c1-2-3-4-8-19-42(38,40-21-12-10-20(11-13-21)31(34)35)39-18-17-28-24(33)9-6-5-7-16-27-22-14-15-23(32(36)37)26-25(22)29-41-30-26/h10-15,27H,2-9,16-19H2,1H3,(H,28,33).
What are the key properties of N-[2-[hexyl-(4-nitrophenoxy)phosphoryl]oxyethyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide?
N-[2-[hexyl-(4-nitrophenoxy)phosphoryl]oxyethyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide has a molecular weight of 606.57 g/mol, XLogP of 6.00, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[hexyl-(4-nitrophenoxy)phosphoryl]oxyethyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide is sourced from PubChem (CID 644117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).