sodium;2-azaniumylethyl(trimethyl)azanium;3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoic acid;2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium;3-[4-hydroxy-3-[(2-nitrophenyl)diazenyl]phenyl]propanal;3-(4-hydroxyphenyl)propanoic acid;2-nitroaniline;2-nitrobenzenediazonium;tetrachloride;nitrite;hydrochloride

C76H89Cl5N19NaO18 — CID 157230459

IUPACsodium;2-azaniumylethyl(trimethyl)azanium;3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoic acid;2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium;3-[4-hydroxy-3-[(2-nitrophenyl)diazenyl]phenyl]propanal;3-(4-hydroxyphenyl)propanoic acid;2-nitroaniline;2-nitrobenzenediazonium;tetrachloride;nitrite;hydrochloride
SMILESC[N+](C)(C)CCNC(=O)CCc1ccc(O)c(-n2nc3ccccc3n2)c1.C[N+](C)(C)CC[NH3+].Cl.N#[N+]c1ccccc1[N+](=O)[O-].Nc1ccccc1[N+](=O)[O-].O=C(O)CCc1ccc(O)c(-n2nc3ccccc3n2)c1.O=C(O)CCc1ccc(O)cc1.O=CCCc1ccc(O)c(/N=N/c2ccccc2[N+](=O)[O-])c1.O=N[O-].[Cl-].[Cl-].[Cl-].[Cl-].[Na+]
InChIInChI=1S/C20H25N5O2.C15H13N3O4.C15H13N3O3.C9H10O3.C6H4N3O2.C6H6N2O2.C5H15N2.5ClH.HNO2.Na/c1-25(2,3)13-12-21-20(27)11-9-15-8-10-19(26)18(14-15)24-22-16-6-4-5-7-17(16)23-24;19-9-3-4-11-7-8-15(20)13(10-11)17-16-12-5-1-2-6-14(12)18(21)22;19-14-7-5-10(6-8-15(20)21)9-13(14)18-16-11-3-1-2-4-12(11)17-18;10-8-4-1-7(2-5-8)3-6-9(11)12;7-8-5-3-1-2-4-6(5)9(10)11;7-5-3-1-2-4-6(5)8(9)10;1-7(2,3)5-4-6;;;;;;2-1-3;/h4-8,10,14H,9,11-13H2,1-3H3,(H-,21,26,27);1-2,5-10,20H,3-4H2;1-5,7,9,19H,6,8H2,(H,20,21);1-2,4-5,10H,3,6H2,(H,11,12);1-4H;1-4H,7H2;4-6H2,1-3H3;5*1H;(H,2,3);/q;;;;+1;;+1;;;;;;;+1/p-3/b;17-16+;;;;;;;;;;;;
InChIKeyDOLIAMOCAHFAEC-VIJOACHESA-K
MW1756.92 g/mol
LogP-2.84
Rot. Bonds24

About sodium;2-azaniumylethyl(trimethyl)azanium;3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoic acid;2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium;3-[4-hydroxy-3-[(2-nitrophenyl)diazenyl]phenyl]propanal;3-(4-hydroxyphenyl)propanoic acid;2-nitroaniline;2-nitrobenzenediazonium;tetrachloride;nitrite;hydrochloride

sodium;2-azaniumylethyl(trimethyl)azanium;3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoic acid;2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium;3-[4-hydroxy-3-[(2-nitrophenyl)diazenyl]phenyl]propanal;3-(4-hydroxyphenyl)propanoic acid;2-nitroaniline;2-nitrobenzenediazonium;tetrachloride;nitrite;hydrochloride (PubChem CID 157230459) has the molecular formula C76H89Cl5N19NaO18 and a molecular weight of 1756.92 g/mol. Its IUPAC name is sodium;2-azaniumylethyl(trimethyl)azanium;3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoic acid;2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium;3-[4-hydroxy-3-[(2-nitrophenyl)diazenyl]phenyl]propanal;3-(4-hydroxyphenyl)propanoic acid;2-nitroaniline;2-nitrobenzenediazonium;tetrachloride;nitrite;hydrochloride.

Molecular Properties

Compound Namesodium;2-azaniumylethyl(trimethyl)azanium;3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoic acid;2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium;3-[4-hydroxy-3-[(2-nitrophenyl)diazenyl]phenyl]propanal;3-(4-hydroxyphenyl)propanoic acid;2-nitroaniline;2-nitrobenzenediazonium;tetrachloride;nitrite;hydrochloride
PubChem CID157230459
Molecular FormulaC76H89Cl5N19NaO18
Molecular Weight1756.92 g/mol
Exact Mass1753.50
IUPAC Namesodium;2-azaniumylethyl(trimethyl)azanium;3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoic acid;2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium;3-[4-hydroxy-3-[(2-nitrophenyl)diazenyl]phenyl]propanal;3-(4-hydroxyphenyl)propanoic acid;2-nitroaniline;2-nitrobenzenediazonium;tetrachloride;nitrite;hydrochloride
SMILESC[N+](C)(C)CCNC(=O)CCc1ccc(O)c(-n2nc3ccccc3n2)c1.C[N+](C)(C)CC[NH3+].Cl.N#[N+]c1ccccc1[N+](=O)[O-].Nc1ccccc1[N+](=O)[O-].O=C(O)CCc1ccc(O)c(-n2nc3ccccc3n2)c1.O=C(O)CCc1ccc(O)cc1.O=CCCc1ccc(O)c(/N=N/c2ccccc2[N+](=O)[O-])c1.O=N[O-].[Cl-].[Cl-].[Cl-].[Cl-].[Na+]
InChIInChI=1S/C20H25N5O2.C15H13N3O4.C15H13N3O3.C9H10O3.C6H4N3O2.C6H6N2O2.C5H15N2.5ClH.HNO2.Na/c1-25(2,3)13-12-21-20(27)11-9-15-8-10-19(26)18(14-15)24-22-16-6-4-5-7-17(16)23-24;19-9-3-4-11-7-8-15(20)13(10-11)17-16-12-5-1-2-6-14(12)18(21)22;19-14-7-5-10(6-8-15(20)21)9-13(14)18-16-11-3-1-2-4-12(11)17-18;10-8-4-1-7(2-5-8)3-6-9(11)12;7-8-5-3-1-2-4-6(5)9(10)11;7-5-3-1-2-4-6(5)8(9)10;1-7(2,3)5-4-6;;;;;;2-1-3;/h4-8,10,14H,9,11-13H2,1-3H3,(H-,21,26,27);1-2,5-10,20H,3-4H2;1-5,7,9,19H,6,8H2,(H,20,21);1-2,4-5,10H,3,6H2,(H,11,12);1-4H;1-4H,7H2;4-6H2,1-3H3;5*1H;(H,2,3);/q;;;;+1;;+1;;;;;;;+1/p-3/b;17-16+;;;;;;;;;;;;
InChIKeyDOLIAMOCAHFAEC-VIJOACHESA-K
XLogP-2.84
TPSA551.55 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds24
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001756.92
LogP ≤ 5-2.84
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze sodium;2-azaniumylethyl(trimethyl)azanium;3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoic acid;2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium;3-[4-hydroxy-3-[(2-nitrophenyl)diazenyl]phenyl]propanal;3-(4-hydroxyphenyl)propanoic acid;2-nitroaniline;2-nitrobenzenediazonium;tetrachloride;nitrite;hydrochloride with MolForge

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Related Compounds

2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium
CID 20588914
methyl (2S)-6-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]-2-(2-methylprop-2-enoylamino)hexanoate
CID 162770528
2-nitroaniline;2-[(2-nitrophenyl)diazenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 161461978
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(4-hydroxy-3-phenyldiazenylphenyl)propanamide
CID 137306185
N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
CID 9278055
3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl but-2-enoate
CID 57163984
3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoic acid;2-[3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoyloxy]ethyl 2-methylprop-2-enoate;deuterium monohydride;hydrofluoride
CID 159033602
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate
CID 20700804
3-(3-amino-4-nitrophenyl)propanal
CID 59736875
N-[(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-phenylpropanamide
CID 5063420
3-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]propyl-trimethylazanium chloride
CID 139809622
3-[4-(3-nitro-2-pyridinyl)phenyl]propanoic acid
CID 70658634

Frequently Asked Questions

What is the IUPAC name of sodium;2-azaniumylethyl(trimethyl)azanium;3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoic acid;2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium;3-[4-hydroxy-3-[(2-nitrophenyl)diazenyl]phenyl]propanal;3-(4-hydroxyphenyl)propanoic acid;2-nitroaniline;2-nitrobenzenediazonium;tetrachloride;nitrite;hydrochloride?
The IUPAC name of sodium;2-azaniumylethyl(trimethyl)azanium;3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoic acid;2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium;3-[4-hydroxy-3-[(2-nitrophenyl)diazenyl]phenyl]propanal;3-(4-hydroxyphenyl)propanoic acid;2-nitroaniline;2-nitrobenzenediazonium;tetrachloride;nitrite;hydrochloride (CID 157230459) is sodium;2-azaniumylethyl(trimethyl)azanium;3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoic acid;2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium;3-[4-hydroxy-3-[(2-nitrophenyl)diazenyl]phenyl]propanal;3-(4-hydroxyphenyl)propanoic acid;2-nitroaniline;2-nitrobenzenediazonium;tetrachloride;nitrite;hydrochloride.
What is the SMILES notation for sodium;2-azaniumylethyl(trimethyl)azanium;3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoic acid;2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium;3-[4-hydroxy-3-[(2-nitrophenyl)diazenyl]phenyl]propanal;3-(4-hydroxyphenyl)propanoic acid;2-nitroaniline;2-nitrobenzenediazonium;tetrachloride;nitrite;hydrochloride?
The canonical SMILES for sodium;2-azaniumylethyl(trimethyl)azanium;3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoic acid;2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium;3-[4-hydroxy-3-[(2-nitrophenyl)diazenyl]phenyl]propanal;3-(4-hydroxyphenyl)propanoic acid;2-nitroaniline;2-nitrobenzenediazonium;tetrachloride;nitrite;hydrochloride is C[N+](C)(C)CCNC(=O)CCc1ccc(O)c(-n2nc3ccccc3n2)c1.C[N+](C)(C)CC[NH3+].Cl.N#[N+]c1ccccc1[N+](=O)[O-].Nc1ccccc1[N+](=O)[O-].O=C(O)CCc1ccc(O)c(-n2nc3ccccc3n2)c1.O=C(O)CCc1ccc(O)cc1.O=CCCc1ccc(O)c(/N=N/c2ccccc2[N+](=O)[O-])c1.O=N[O-].[Cl-].[Cl-].[Cl-].[Cl-].[Na+].
What is the InChIKey of sodium;2-azaniumylethyl(trimethyl)azanium;3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoic acid;2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium;3-[4-hydroxy-3-[(2-nitrophenyl)diazenyl]phenyl]propanal;3-(4-hydroxyphenyl)propanoic acid;2-nitroaniline;2-nitrobenzenediazonium;tetrachloride;nitrite;hydrochloride?
The InChIKey is DOLIAMOCAHFAEC-VIJOACHESA-K. The full InChI is InChI=1S/C20H25N5O2.C15H13N3O4.C15H13N3O3.C9H10O3.C6H4N3O2.C6H6N2O2.C5H15N2.5ClH.HNO2.Na/c1-25(2,3)13-12-21-20(27)11-9-15-8-10-19(26)18(14-15)24-22-16-6-4-5-7-17(16)23-24;19-9-3-4-11-7-8-15(20)13(10-11)17-16-12-5-1-2-6-14(12)18(21)22;19-14-7-5-10(6-8-15(20)21)9-13(14)18-16-11-3-1-2-4-12(11)17-18;10-8-4-1-7(2-5-8)3-6-9(11)12;7-8-5-3-1-2-4-6(5)9(10)11;7-5-3-1-2-4-6(5)8(9)10;1-7(2,3)5-4-6;;;;;;2-1-3;/h4-8,10,14H,9,11-13H2,1-3H3,(H-,21,26,27);1-2,5-10,20H,3-4H2;1-5,7,9,19H,6,8H2,(H,20,21);1-2,4-5,10H,3,6H2,(H,11,12);1-4H;1-4H,7H2;4-6H2,1-3H3;5*1H;(H,2,3);/q;;;;+1;;+1;;;;;;;+1/p-3/b;17-16+;;;;;;;;;;;;.
What are the key properties of sodium;2-azaniumylethyl(trimethyl)azanium;3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoic acid;2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium;3-[4-hydroxy-3-[(2-nitrophenyl)diazenyl]phenyl]propanal;3-(4-hydroxyphenyl)propanoic acid;2-nitroaniline;2-nitrobenzenediazonium;tetrachloride;nitrite;hydrochloride?
sodium;2-azaniumylethyl(trimethyl)azanium;3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoic acid;2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium;3-[4-hydroxy-3-[(2-nitrophenyl)diazenyl]phenyl]propanal;3-(4-hydroxyphenyl)propanoic acid;2-nitroaniline;2-nitrobenzenediazonium;tetrachloride;nitrite;hydrochloride has a molecular weight of 1756.92 g/mol, XLogP of -2.84, 24 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-azaniumylethyl(trimethyl)azanium;3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoic acid;2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium;3-[4-hydroxy-3-[(2-nitrophenyl)diazenyl]phenyl]propanal;3-(4-hydroxyphenyl)propanoic acid;2-nitroaniline;2-nitrobenzenediazonium;tetrachloride;nitrite;hydrochloride is sourced from PubChem (CID 157230459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).