N-[1-deca-1,3,5,7,9-pentaynoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide

C43H49N6O10P — CID 58661426

IUPACN-[1-deca-1,3,5,7,9-pentaynoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide
SMILESC#CC#CC#CC#CC#COCC(COP(=O)(CCCCCC)Oc1ccc([N+](=O)[O-])cc1)NC(=O)CCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C43H49N6O10P/c1-3-5-7-9-10-16-19-22-32-56-34-36(35-57-60(55,33-23-8-6-4-2)58-38-27-25-37(26-28-38)48(51)52)45-41(50)24-20-17-14-12-11-13-15-18-21-31-44-39-29-30-40(49(53)54)43-42(39)46-59-47-43/h1,25-30,36,44H,4,6,8,11-15,17-18,20-21,23-24,31,33-35H2,2H3,(H,45,50)
InChIKeyVLCMJXQQBAMEEP-UHFFFAOYSA-N
MW840.87 g/mol
LogP8.33
Rot. Bonds28

About N-[1-deca-1,3,5,7,9-pentaynoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide

N-[1-deca-1,3,5,7,9-pentaynoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide (PubChem CID 58661426) has the molecular formula C43H49N6O10P and a molecular weight of 840.87 g/mol. Its IUPAC name is N-[1-deca-1,3,5,7,9-pentaynoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide.

Molecular Properties

Compound NameN-[1-deca-1,3,5,7,9-pentaynoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide
PubChem CID58661426
Molecular FormulaC43H49N6O10P
Molecular Weight840.87 g/mol
Exact Mass840.32
IUPAC NameN-[1-deca-1,3,5,7,9-pentaynoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide
SMILESC#CC#CC#CC#CC#COCC(COP(=O)(CCCCCC)Oc1ccc([N+](=O)[O-])cc1)NC(=O)CCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C43H49N6O10P/c1-3-5-7-9-10-16-19-22-32-56-34-36(35-57-60(55,33-23-8-6-4-2)58-38-27-25-37(26-28-38)48(51)52)45-41(50)24-20-17-14-12-11-13-15-18-21-31-44-39-29-30-40(49(53)54)43-42(39)46-59-47-43/h1,25-30,36,44H,4,6,8,11-15,17-18,20-21,23-24,31,33-35H2,2H3,(H,45,50)
InChIKeyVLCMJXQQBAMEEP-UHFFFAOYSA-N
XLogP8.33
TPSA211.09 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.87
LogP ≤ 58.33
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-deca-1,3,5,7,9-pentaynoxy-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-deca-1,3,5,7,9-pentaynoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide (CID 58661426) is N-[1-deca-1,3,5,7,9-pentaynoxy-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-deca-1,3,5,7,9-pentaynoxy-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-deca-1,3,5,7,9-pentaynoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide is C#CC#CC#CC#CC#COCC(COP(=O)(CCCCCC)Oc1ccc([N+](=O)[O-])cc1)NC(=O)CCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of N-[1-deca-1,3,5,7,9-pentaynoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide?
The InChIKey is VLCMJXQQBAMEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N6O10P/c1-3-5-7-9-10-16-19-22-32-56-34-36(35-57-60(55,33-23-8-6-4-2)58-38-27-25-37(26-28-38)48(51)52)45-41(50)24-20-17-14-12-11-13-15-18-21-31-44-39-29-30-40(49(53)54)43-42(39)46-59-47-43/h1,25-30,36,44H,4,6,8,11-15,17-18,20-21,23-24,31,33-35H2,2H3,(H,45,50).
What are the key properties of N-[1-deca-1,3,5,7,9-pentaynoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide?
N-[1-deca-1,3,5,7,9-pentaynoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide has a molecular weight of 840.87 g/mol, XLogP of 8.33, 28 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-deca-1,3,5,7,9-pentaynoxy-3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide is sourced from PubChem (CID 58661426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).