bis[1-[3-[1-[[4-cyano-4-(3-methoxyphenyl)decyl]-methylamino]ethyl]phenoxy]-2-(2-nitrooxypropylamino)-2-oxoethyl] oxalate

C66H90N8O16 — CID 88675139

IUPACbis[1-[3-[1-[[4-cyano-4-(3-methoxyphenyl)decyl]-methylamino]ethyl]phenoxy]-2-(2-nitrooxypropylamino)-2-oxoethyl] oxalate
SMILESCCCCCCC(C#N)(CCCN(C)C(C)c1cccc(OC(OC(=O)C(=O)OC(Oc2cccc(C(C)N(C)CCCC(C#N)(CCCCCC)c3cccc(OC)c3)c2)C(=O)NCC(C)O[N+](=O)[O-])C(=O)NCC(C)O[N+](=O)[O-])c1)c1cccc(OC)c1
InChIInChI=1S/C66H90N8O16/c1-11-13-15-17-33-65(45-67,53-27-21-29-55(41-53)83-9)35-23-37-71(7)49(5)51-25-19-31-57(39-51)85-63(59(75)69-43-47(3)89-73(79)80)87-61(77)62(78)88-64(60(76)70-44-48(4)90-74(81)82)86-58-32-20-26-52(40-58)50(6)72(8)38-24-36-66(46-68,34-18-16-14-12-2)54-28-22-30-56(42-54)84-10/h19-22,25-32,39-42,47-50,63-64H,11-18,23-24,33-38,43-44H2,1-10H3,(H,69,75)(H,70,76)
InChIKeyJWYAFMUPFYSEQU-UHFFFAOYSA-N
MW1251.49 g/mol
LogP10.74
Rot. Bonds42

About bis[1-[3-[1-[[4-cyano-4-(3-methoxyphenyl)decyl]-methylamino]ethyl]phenoxy]-2-(2-nitrooxypropylamino)-2-oxoethyl] oxalate

bis[1-[3-[1-[[4-cyano-4-(3-methoxyphenyl)decyl]-methylamino]ethyl]phenoxy]-2-(2-nitrooxypropylamino)-2-oxoethyl] oxalate (PubChem CID 88675139) has the molecular formula C66H90N8O16 and a molecular weight of 1251.49 g/mol. Its IUPAC name is bis[1-[3-[1-[[4-cyano-4-(3-methoxyphenyl)decyl]-methylamino]ethyl]phenoxy]-2-(2-nitrooxypropylamino)-2-oxoethyl] oxalate.

Molecular Properties

Compound Namebis[1-[3-[1-[[4-cyano-4-(3-methoxyphenyl)decyl]-methylamino]ethyl]phenoxy]-2-(2-nitrooxypropylamino)-2-oxoethyl] oxalate
PubChem CID88675139
Molecular FormulaC66H90N8O16
Molecular Weight1251.49 g/mol
Exact Mass1250.65
IUPAC Namebis[1-[3-[1-[[4-cyano-4-(3-methoxyphenyl)decyl]-methylamino]ethyl]phenoxy]-2-(2-nitrooxypropylamino)-2-oxoethyl] oxalate
SMILESCCCCCCC(C#N)(CCCN(C)C(C)c1cccc(OC(OC(=O)C(=O)OC(Oc2cccc(C(C)N(C)CCCC(C#N)(CCCCCC)c3cccc(OC)c3)c2)C(=O)NCC(C)O[N+](=O)[O-])C(=O)NCC(C)O[N+](=O)[O-])c1)c1cccc(OC)c1
InChIInChI=1S/C66H90N8O16/c1-11-13-15-17-33-65(45-67,53-27-21-29-55(41-53)83-9)35-23-37-71(7)49(5)51-25-19-31-57(39-51)85-63(59(75)69-43-47(3)89-73(79)80)87-61(77)62(78)88-64(60(76)70-44-48(4)90-74(81)82)86-58-32-20-26-52(40-58)50(6)72(8)38-24-36-66(46-68,34-18-16-14-12-2)54-28-22-30-56(42-54)84-10/h19-22,25-32,39-42,47-50,63-64H,11-18,23-24,33-38,43-44H2,1-10H3,(H,69,75)(H,70,76)
InChIKeyJWYAFMUPFYSEQU-UHFFFAOYSA-N
XLogP10.74
TPSA306.52 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds42
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001251.49
LogP ≤ 510.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(dimethylamino)-2-ethyl-2-(3-methoxyphenyl)pentanenitrile
CID 154344406
2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]tridecanenitrile
CID 70061805
2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]pentadecanenitrile
CID 70061922
2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]undecanenitrile
CID 70062190
2-(3-ethoxyphenyl)-5-[1-(3-ethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanal
CID 88641915
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 51186668
2-(3-hydroxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]tetradecanenitrile
CID 70518079
(2S)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-(3,4,5-trimethoxyphenyl)tetradecanenitrile;hydrochloride
CID 91827013
(2R)-2-amino-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
CID 54991399
methyl N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamate
CID 110663358
N-hexyl-2-(3-methoxyphenoxy)propanamide
CID 19203844
[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]-(4-nitrophenoxy)methanol
CID 143649607

Frequently Asked Questions

What is the IUPAC name of bis[1-[3-[1-[[4-cyano-4-(3-methoxyphenyl)decyl]-methylamino]ethyl]phenoxy]-2-(2-nitrooxypropylamino)-2-oxoethyl] oxalate?
The IUPAC name of bis[1-[3-[1-[[4-cyano-4-(3-methoxyphenyl)decyl]-methylamino]ethyl]phenoxy]-2-(2-nitrooxypropylamino)-2-oxoethyl] oxalate (CID 88675139) is bis[1-[3-[1-[[4-cyano-4-(3-methoxyphenyl)decyl]-methylamino]ethyl]phenoxy]-2-(2-nitrooxypropylamino)-2-oxoethyl] oxalate.
What is the SMILES notation for bis[1-[3-[1-[[4-cyano-4-(3-methoxyphenyl)decyl]-methylamino]ethyl]phenoxy]-2-(2-nitrooxypropylamino)-2-oxoethyl] oxalate?
The canonical SMILES for bis[1-[3-[1-[[4-cyano-4-(3-methoxyphenyl)decyl]-methylamino]ethyl]phenoxy]-2-(2-nitrooxypropylamino)-2-oxoethyl] oxalate is CCCCCCC(C#N)(CCCN(C)C(C)c1cccc(OC(OC(=O)C(=O)OC(Oc2cccc(C(C)N(C)CCCC(C#N)(CCCCCC)c3cccc(OC)c3)c2)C(=O)NCC(C)O[N+](=O)[O-])C(=O)NCC(C)O[N+](=O)[O-])c1)c1cccc(OC)c1.
What is the InChIKey of bis[1-[3-[1-[[4-cyano-4-(3-methoxyphenyl)decyl]-methylamino]ethyl]phenoxy]-2-(2-nitrooxypropylamino)-2-oxoethyl] oxalate?
The InChIKey is JWYAFMUPFYSEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H90N8O16/c1-11-13-15-17-33-65(45-67,53-27-21-29-55(41-53)83-9)35-23-37-71(7)49(5)51-25-19-31-57(39-51)85-63(59(75)69-43-47(3)89-73(79)80)87-61(77)62(78)88-64(60(76)70-44-48(4)90-74(81)82)86-58-32-20-26-52(40-58)50(6)72(8)38-24-36-66(46-68,34-18-16-14-12-2)54-28-22-30-56(42-54)84-10/h19-22,25-32,39-42,47-50,63-64H,11-18,23-24,33-38,43-44H2,1-10H3,(H,69,75)(H,70,76).
What are the key properties of bis[1-[3-[1-[[4-cyano-4-(3-methoxyphenyl)decyl]-methylamino]ethyl]phenoxy]-2-(2-nitrooxypropylamino)-2-oxoethyl] oxalate?
bis[1-[3-[1-[[4-cyano-4-(3-methoxyphenyl)decyl]-methylamino]ethyl]phenoxy]-2-(2-nitrooxypropylamino)-2-oxoethyl] oxalate has a molecular weight of 1251.49 g/mol, XLogP of 10.74, 42 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[3-[1-[[4-cyano-4-(3-methoxyphenyl)decyl]-methylamino]ethyl]phenoxy]-2-(2-nitrooxypropylamino)-2-oxoethyl] oxalate is sourced from PubChem (CID 88675139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).