2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(1Z)-1-[(2-hydroxy-4-nitrophenyl)hydrazinylidene]naphthalen-2-one;(1Z)-1-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]naphthalen-2-one

C38H38CrN7O11+ — CID 119057779

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(1Z)-1-[(2-hydroxy-4-nitrophenyl)hydrazinylidene]naphthalen-2-one;(1Z)-1-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]naphthalen-2-one
SMILESO=C1C=Cc2ccccc2/C1=N/Nc1cc([N+](=O)[O-])ccc1O.O=C1C=Cc2ccccc2/C1=N/Nc1ccc([N+](=O)[O-])cc1O.OCCN(CCO)CCO.[Cr].[H+]
InChIInChI=1S/2C16H11N3O4.C6H15NO3.Cr/c20-14-8-5-10-3-1-2-4-12(10)16(14)18-17-13-7-6-11(19(22)23)9-15(13)21;20-14-8-6-11(19(22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)21;8-4-1-7(2-5-9)3-6-10;/h1-9,17,21H;1-9,17,20H;8-10H,1-6H2;/p+1/b2*18-16-;;
InChIKeyIVBWYBIEOLLXJD-UJLNDKRMSA-O
MW820.76 g/mol
LogP3.80
Rot. Bonds12

About 2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(1Z)-1-[(2-hydroxy-4-nitrophenyl)hydrazinylidene]naphthalen-2-one;(1Z)-1-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]naphthalen-2-one

2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(1Z)-1-[(2-hydroxy-4-nitrophenyl)hydrazinylidene]naphthalen-2-one;(1Z)-1-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]naphthalen-2-one (PubChem CID 119057779) has the molecular formula C38H38CrN7O11+ and a molecular weight of 820.76 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(1Z)-1-[(2-hydroxy-4-nitrophenyl)hydrazinylidene]naphthalen-2-one;(1Z)-1-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]naphthalen-2-one.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(1Z)-1-[(2-hydroxy-4-nitrophenyl)hydrazinylidene]naphthalen-2-one;(1Z)-1-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]naphthalen-2-one
PubChem CID119057779
Molecular FormulaC38H38CrN7O11+
Molecular Weight820.76 g/mol
Exact Mass820.20
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(1Z)-1-[(2-hydroxy-4-nitrophenyl)hydrazinylidene]naphthalen-2-one;(1Z)-1-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]naphthalen-2-one
SMILESO=C1C=Cc2ccccc2/C1=N/Nc1cc([N+](=O)[O-])ccc1O.O=C1C=Cc2ccccc2/C1=N/Nc1ccc([N+](=O)[O-])cc1O.OCCN(CCO)CCO.[Cr].[H+]
InChIInChI=1S/2C16H11N3O4.C6H15NO3.Cr/c20-14-8-5-10-3-1-2-4-12(10)16(14)18-17-13-7-6-11(19(22)23)9-15(13)21;20-14-8-6-11(19(22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)21;8-4-1-7(2-5-9)3-6-10;/h1-9,17,21H;1-9,17,20H;8-10H,1-6H2;/p+1/b2*18-16-;;
InChIKeyIVBWYBIEOLLXJD-UJLNDKRMSA-O
XLogP3.80
TPSA273.59 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.76
LogP ≤ 53.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(4Z)-4-[(2-hydroxynaphthalen-1-yl)hydrazinylidene]-7-nitro-3-oxonaphthalene-1-sulfonic acid;hydrate
CID 71301069
bis((1Z)-1-[(5-chloro-2-hydroxyphenyl)hydrazinylidene]naphthalen-2-one);chromium;2-(dodecylamino)ethanol;hydron
CID 71301277
2-(2-hydroxy-5-nitroanilino)naphthalene-1,4-dione
CID 177429502
9-[(2,4-dinitrophenyl)hydrazinylidene]fluorene-2,4-diol
CID 135962076
2,4-dinitro-N-[(10-oxothioxanthen-9-ylidene)amino]aniline
CID 10982424
hydron;bis(4-[(2-hydroxynaphthalen-1-yl)hydrazinylidene]-7-nitro-3-oxonaphthalene-1-sulfonic acid);zinc
CID 122361707
2-bromo-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 4089912
sodium;cobalt;(1Z)-1-[(5-ethylsulfonyl-2-hydroxyphenyl)hydrazinylidene]naphthalen-2-one;[(8Z)-8-[(5-ethylsulfonyl-2-hydroxyphenyl)hydrazinylidene]-7-oxonaphthalen-1-yl]methyl N-methylcarbamate
CID 119057977
4-methyl-2-[5-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfonatophenyl]-5-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate
CID 6848303
2-[2-hydroxyethyl-[(3-nitrophenyl)methyl]amino]ethanol
CID 23180222
tetraazanium;cobalt;hydron;bis((3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4-oxo-7-(3-phosphonoanilino)naphthalene-2-sulfonic acid)
CID 90659673
2-[2-[bis(2-hydroxyethyl)amino]ethoxy-hydroxymethyl]-4-nitrophenol
CID 132571497

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(1Z)-1-[(2-hydroxy-4-nitrophenyl)hydrazinylidene]naphthalen-2-one;(1Z)-1-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]naphthalen-2-one?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(1Z)-1-[(2-hydroxy-4-nitrophenyl)hydrazinylidene]naphthalen-2-one;(1Z)-1-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]naphthalen-2-one (CID 119057779) is 2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(1Z)-1-[(2-hydroxy-4-nitrophenyl)hydrazinylidene]naphthalen-2-one;(1Z)-1-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]naphthalen-2-one.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(1Z)-1-[(2-hydroxy-4-nitrophenyl)hydrazinylidene]naphthalen-2-one;(1Z)-1-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]naphthalen-2-one?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(1Z)-1-[(2-hydroxy-4-nitrophenyl)hydrazinylidene]naphthalen-2-one;(1Z)-1-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]naphthalen-2-one is O=C1C=Cc2ccccc2/C1=N/Nc1cc([N+](=O)[O-])ccc1O.O=C1C=Cc2ccccc2/C1=N/Nc1ccc([N+](=O)[O-])cc1O.OCCN(CCO)CCO.[Cr].[H+].
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(1Z)-1-[(2-hydroxy-4-nitrophenyl)hydrazinylidene]naphthalen-2-one;(1Z)-1-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]naphthalen-2-one?
The InChIKey is IVBWYBIEOLLXJD-UJLNDKRMSA-O. The full InChI is InChI=1S/2C16H11N3O4.C6H15NO3.Cr/c20-14-8-5-10-3-1-2-4-12(10)16(14)18-17-13-7-6-11(19(22)23)9-15(13)21;20-14-8-6-11(19(22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)21;8-4-1-7(2-5-9)3-6-10;/h1-9,17,21H;1-9,17,20H;8-10H,1-6H2;/p+1/b2*18-16-;;.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(1Z)-1-[(2-hydroxy-4-nitrophenyl)hydrazinylidene]naphthalen-2-one;(1Z)-1-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]naphthalen-2-one?
2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(1Z)-1-[(2-hydroxy-4-nitrophenyl)hydrazinylidene]naphthalen-2-one;(1Z)-1-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]naphthalen-2-one has a molecular weight of 820.76 g/mol, XLogP of 3.80, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(1Z)-1-[(2-hydroxy-4-nitrophenyl)hydrazinylidene]naphthalen-2-one;(1Z)-1-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]naphthalen-2-one is sourced from PubChem (CID 119057779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).