2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(4Z)-4-[(2-hydroxynaphthalen-1-yl)hydrazinylidene]-7-nitro-3-oxonaphthalene-1-sulfonic acid;hydrate

C26H31CrN4O11S+ — CID 71301069

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(4Z)-4-[(2-hydroxynaphthalen-1-yl)hydrazinylidene]-7-nitro-3-oxonaphthalene-1-sulfonic acid;hydrate
SMILESO.O=C1C=C(S(=O)(=O)O)c2cc([N+](=O)[O-])ccc2/C1=N/Nc1c(O)ccc2ccccc12.OCCN(CCO)CCO.[Cr].[H+]
InChIInChI=1S/C20H13N3O7S.C6H15NO3.Cr.H2O/c24-16-8-5-11-3-1-2-4-13(11)19(16)21-22-20-14-7-6-12(23(26)27)9-15(14)18(10-17(20)25)31(28,29)30;8-4-1-7(2-5-9)3-6-10;;/h1-10,21,24H,(H,28,29,30);8-10H,1-6H2;;1H2/p+1/b22-20-;;;
InChIKeyLRBPZGPWXXENSA-YFDQYYCDSA-O
MW659.61 g/mol
LogP0.63
Rot. Bonds10

About 2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(4Z)-4-[(2-hydroxynaphthalen-1-yl)hydrazinylidene]-7-nitro-3-oxonaphthalene-1-sulfonic acid;hydrate

2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(4Z)-4-[(2-hydroxynaphthalen-1-yl)hydrazinylidene]-7-nitro-3-oxonaphthalene-1-sulfonic acid;hydrate (PubChem CID 71301069) has the molecular formula C26H31CrN4O11S+ and a molecular weight of 659.61 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(4Z)-4-[(2-hydroxynaphthalen-1-yl)hydrazinylidene]-7-nitro-3-oxonaphthalene-1-sulfonic acid;hydrate.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(4Z)-4-[(2-hydroxynaphthalen-1-yl)hydrazinylidene]-7-nitro-3-oxonaphthalene-1-sulfonic acid;hydrate
PubChem CID71301069
Molecular FormulaC26H31CrN4O11S+
Molecular Weight659.61 g/mol
Exact Mass659.11
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(4Z)-4-[(2-hydroxynaphthalen-1-yl)hydrazinylidene]-7-nitro-3-oxonaphthalene-1-sulfonic acid;hydrate
SMILESO.O=C1C=C(S(=O)(=O)O)c2cc([N+](=O)[O-])ccc2/C1=N/Nc1c(O)ccc2ccccc12.OCCN(CCO)CCO.[Cr].[H+]
InChIInChI=1S/C20H13N3O7S.C6H15NO3.Cr.H2O/c24-16-8-5-11-3-1-2-4-13(11)19(16)21-22-20-14-7-6-12(23(26)27)9-15(14)18(10-17(20)25)31(28,29)30;8-4-1-7(2-5-9)3-6-10;;/h1-10,21,24H,(H,28,29,30);8-10H,1-6H2;;1H2/p+1/b22-20-;;;
InChIKeyLRBPZGPWXXENSA-YFDQYYCDSA-O
XLogP0.63
TPSA254.63 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.61
LogP ≤ 50.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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

hydron;bis(4-[(2-hydroxynaphthalen-1-yl)hydrazinylidene]-7-nitro-3-oxonaphthalene-1-sulfonic acid);zinc
CID 122361707
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
(4E)-7-nitro-4-[[5-[(4-nitrophenyl)hydrazinylidene]-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4,6-dioxocyclohexen-1-yl]hydrazinylidene]-3-oxonaphthalene-1-sulfonic acid
CID 11988118
tetraazanium;cobalt;hydron;bis((3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4-oxo-7-(3-phosphonoanilino)naphthalene-2-sulfonic acid)
CID 90659673
(3Z,5Z)-3,5-bis[(2-hydroxynaphthalen-1-yl)hydrazinylidene]pyrazol-4-one
CID 137103686
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 19238
2-naphthalen-1-yl-5-nitroaniline
CID 141327222
2-[[2-hydroxyethyl(methyl)amino]methyl]-4-nitrophenol
CID 68609298
3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
CID 135573948
2-[2-hydroxyethyl-[(3-nitrophenyl)methyl]amino]ethanol
CID 23180222
5-hydroxy-2-nitrofluoren-9-one
CID 5324263
(NE)-N-(2-nitrofluoren-9-ylidene)hydroxylamine
CID 5354534

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(4Z)-4-[(2-hydroxynaphthalen-1-yl)hydrazinylidene]-7-nitro-3-oxonaphthalene-1-sulfonic acid;hydrate?
The IUPAC name of 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) is 2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(4Z)-4-[(2-hydroxynaphthalen-1-yl)hydrazinylidene]-7-nitro-3-oxonaphthalene-1-sulfonic acid;hydrate.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(4Z)-4-[(2-hydroxynaphthalen-1-yl)hydrazinylidene]-7-nitro-3-oxonaphthalene-1-sulfonic acid;hydrate?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(4Z)-4-[(2-hydroxynaphthalen-1-yl)hydrazinylidene]-7-nitro-3-oxonaphthalene-1-sulfonic acid;hydrate is O.O=C1C=C(S(=O)(=O)O)c2cc([N+](=O)[O-])ccc2/C1=N/Nc1c(O)ccc2ccccc12.OCCN(CCO)CCO.[Cr].[H+].
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(4Z)-4-[(2-hydroxynaphthalen-1-yl)hydrazinylidene]-7-nitro-3-oxonaphthalene-1-sulfonic acid;hydrate?
The InChIKey is LRBPZGPWXXENSA-YFDQYYCDSA-O. The full InChI is InChI=1S/C20H13N3O7S.C6H15NO3.Cr.H2O/c24-16-8-5-11-3-1-2-4-13(11)19(16)21-22-20-14-7-6-12(23(26)27)9-15(14)18(10-17(20)25)31(28,29)30;8-4-1-7(2-5-9)3-6-10;;/h1-10,21,24H,(H,28,29,30);8-10H,1-6H2;;1H2/p+1/b22-20-;;;.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(4Z)-4-[(2-hydroxynaphthalen-1-yl)hydrazinylidene]-7-nitro-3-oxonaphthalene-1-sulfonic acid;hydrate?
2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(4Z)-4-[(2-hydroxynaphthalen-1-yl)hydrazinylidene]-7-nitro-3-oxonaphthalene-1-sulfonic acid;hydrate has a molecular weight of 659.61 g/mol, XLogP of 0.63, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;chromium;hydron;(4Z)-4-[(2-hydroxynaphthalen-1-yl)hydrazinylidene]-7-nitro-3-oxonaphthalene-1-sulfonic acid;hydrate is sourced from PubChem (CID 71301069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).