sodium;N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide;tert-butyl 2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenyl]acetate;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;methane;nitrite;hydrochloride

C61H71ClN5NaO12 — CID 161447897

IUPACsodium;N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide;tert-butyl 2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenyl]acetate;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;methane;nitrite;hydrochloride
SMILESC.C=C(C)C(=O)NCCc1ccc(/N=N/c2cc(C(=O)c3ccccc3)c(O)cc2OCC)cc1.C=C(C)C(=O)NCCc1ccc(CC(=O)OC(C)(C)C)cc1.CCOc1ccc(C(=O)c2ccccc2)c(O)c1.Cl.O=N[O-].[Na+]
InChIInChI=1S/C27H27N3O4.C18H25NO3.C15H14O3.CH4.ClH.HNO2.Na/c1-4-34-25-17-24(31)22(26(32)20-8-6-5-7-9-20)16-23(25)30-29-21-12-10-19(11-13-21)14-15-28-27(33)18(2)3;1-13(2)17(21)19-11-10-14-6-8-15(9-7-14)12-16(20)22-18(3,4)5;1-2-18-12-8-9-13(14(16)10-12)15(17)11-6-4-3-5-7-11;;;2-1-3;/h5-13,16-17,31H,2,4,14-15H2,1,3H3,(H,28,33);6-9H,1,10-12H2,2-5H3,(H,19,21);3-10,16H,2H2,1H3;1H4;1H;(H,2,3);/q;;;;;;+1/p-1/b30-29+;;;;;;
InChIKeyYINUFIVDERXFRV-WTGJTWCASA-M
MW1124.70 g/mol
LogP9.81
Rot. Bonds20

About sodium;N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide;tert-butyl 2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenyl]acetate;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;methane;nitrite;hydrochloride

sodium;N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide;tert-butyl 2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenyl]acetate;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;methane;nitrite;hydrochloride (PubChem CID 161447897) has the molecular formula C61H71ClN5NaO12 and a molecular weight of 1124.70 g/mol. Its IUPAC name is sodium;N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide;tert-butyl 2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenyl]acetate;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;methane;nitrite;hydrochloride.

Molecular Properties

Compound Namesodium;N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide;tert-butyl 2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenyl]acetate;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;methane;nitrite;hydrochloride
PubChem CID161447897
Molecular FormulaC61H71ClN5NaO12
Molecular Weight1124.70 g/mol
Exact Mass1123.47
IUPAC Namesodium;N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide;tert-butyl 2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenyl]acetate;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;methane;nitrite;hydrochloride
SMILESC.C=C(C)C(=O)NCCc1ccc(/N=N/c2cc(C(=O)c3ccccc3)c(O)cc2OCC)cc1.C=C(C)C(=O)NCCc1ccc(CC(=O)OC(C)(C)C)cc1.CCOc1ccc(C(=O)c2ccccc2)c(O)c1.Cl.O=N[O-].[Na+]
InChIInChI=1S/C27H27N3O4.C18H25NO3.C15H14O3.CH4.ClH.HNO2.Na/c1-4-34-25-17-24(31)22(26(32)20-8-6-5-7-9-20)16-23(25)30-29-21-12-10-19(11-13-21)14-15-28-27(33)18(2)3;1-13(2)17(21)19-11-10-14-6-8-15(9-7-14)12-16(20)22-18(3,4)5;1-2-18-12-8-9-13(14(16)10-12)15(17)11-6-4-3-5-7-11;;;2-1-3;/h5-13,16-17,31H,2,4,14-15H2,1,3H3,(H,28,33);6-9H,1,10-12H2,2-5H3,(H,19,21);3-10,16H,2H2,1H3;1H4;1H;(H,2,3);/q;;;;;;+1/p-1/b30-29+;;;;;;
InChIKeyYINUFIVDERXFRV-WTGJTWCASA-M
XLogP9.81
TPSA254.77 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.70
LogP ≤ 59.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide;tert-butyl 2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenyl]acetate;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;methane;nitrite;hydrochloride with MolForge

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Related Compounds

N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide
CID 136646297
2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl 2-methylpropanoate
CID 144837612
2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl prop-2-enoate
CID 137132941
tert-butyl 2-(4-benzoyl-3-hydroxyphenoxy)acetate
CID 146550205
N-[[4-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)diazenyl]phenyl]methyl]prop-2-enamide
CID 136646298
carbanide;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;yttrium
CID 158307427
(5-amino-4-ethoxy-2-hydroxyphenyl)-phenylmethanone;N-[2-(4-aminophenyl)ethyl]prop-2-enamide
CID 144837585
[5-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone
CID 22643675
(4-tert-butylphenyl)-(4-ethoxy-2-hydroxyphenyl)methanone
CID 151405444
1-(4-benzoyl-3-hydroxyphenoxy)butan-2-yl 2-methylprop-2-enoate
CID 23434433
N-[2-(4-ethoxyphenyl)ethyl]benzamide
CID 110788107
tert-butyl 2-[3-hydroxy-4-(4-methylbenzoyl)phenoxy]acetate
CID 166860175

Frequently Asked Questions

What is the IUPAC name of sodium;N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide;tert-butyl 2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenyl]acetate;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;methane;nitrite;hydrochloride?
The IUPAC name of sodium;N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide;tert-butyl 2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenyl]acetate;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;methane;nitrite;hydrochloride (CID 161447897) is sodium;N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide;tert-butyl 2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenyl]acetate;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;methane;nitrite;hydrochloride.
What is the SMILES notation for sodium;N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide;tert-butyl 2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenyl]acetate;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;methane;nitrite;hydrochloride?
The canonical SMILES for sodium;N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide;tert-butyl 2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenyl]acetate;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;methane;nitrite;hydrochloride is C.C=C(C)C(=O)NCCc1ccc(/N=N/c2cc(C(=O)c3ccccc3)c(O)cc2OCC)cc1.C=C(C)C(=O)NCCc1ccc(CC(=O)OC(C)(C)C)cc1.CCOc1ccc(C(=O)c2ccccc2)c(O)c1.Cl.O=N[O-].[Na+].
What is the InChIKey of sodium;N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide;tert-butyl 2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenyl]acetate;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;methane;nitrite;hydrochloride?
The InChIKey is YINUFIVDERXFRV-WTGJTWCASA-M. The full InChI is InChI=1S/C27H27N3O4.C18H25NO3.C15H14O3.CH4.ClH.HNO2.Na/c1-4-34-25-17-24(31)22(26(32)20-8-6-5-7-9-20)16-23(25)30-29-21-12-10-19(11-13-21)14-15-28-27(33)18(2)3;1-13(2)17(21)19-11-10-14-6-8-15(9-7-14)12-16(20)22-18(3,4)5;1-2-18-12-8-9-13(14(16)10-12)15(17)11-6-4-3-5-7-11;;;2-1-3;/h5-13,16-17,31H,2,4,14-15H2,1,3H3,(H,28,33);6-9H,1,10-12H2,2-5H3,(H,19,21);3-10,16H,2H2,1H3;1H4;1H;(H,2,3);/q;;;;;;+1/p-1/b30-29+;;;;;;.
What are the key properties of sodium;N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide;tert-butyl 2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenyl]acetate;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;methane;nitrite;hydrochloride?
sodium;N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide;tert-butyl 2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenyl]acetate;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;methane;nitrite;hydrochloride has a molecular weight of 1124.70 g/mol, XLogP of 9.81, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide;tert-butyl 2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenyl]acetate;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;methane;nitrite;hydrochloride is sourced from PubChem (CID 161447897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).