dizinc;2-[[3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methyl-2-oxidophenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate;methanol;diacetate

C35H39N5O11Zn2 — CID 139140059

IUPACdizinc;2-[[3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methyl-2-oxidophenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate;methanol;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CO.CO.COC(=O)CN(CC(=O)[O-])Cc1cc(C)cc(/C=N/Nc2nc3ccccc3c3[nH]c4ccccc4c23)c1[O-].[Zn+2].[Zn+2]
InChIInChI=1S/C29H27N5O5.2C2H4O2.2CH4O.2Zn/c1-17-11-18(28(38)19(12-17)14-34(15-24(35)36)16-25(37)39-2)13-30-33-29-26-20-7-3-5-9-22(20)31-27(26)21-8-4-6-10-23(21)32-29;2*1-2(3)4;2*1-2;;/h3-13,31,38H,14-16H2,1-2H3,(H,32,33)(H,35,36);2*1H3,(H,3,4);2*2H,1H3;;/q;;;;;2*+2/p-4/b30-13+;;;;;;
InChIKeyKHVLLFCBOSHWLW-AJMINQAJSA-J
MW836.50 g/mol
LogP-0.85
Rot. Bonds9

About dizinc;2-[[3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methyl-2-oxidophenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate;methanol;diacetate

dizinc;2-[[3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methyl-2-oxidophenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate;methanol;diacetate (PubChem CID 139140059) has the molecular formula C35H39N5O11Zn2 and a molecular weight of 836.50 g/mol. Its IUPAC name is dizinc;2-[[3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methyl-2-oxidophenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate;methanol;diacetate.

Molecular Properties

Compound Namedizinc;2-[[3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methyl-2-oxidophenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate;methanol;diacetate
PubChem CID139140059
Molecular FormulaC35H39N5O11Zn2
Molecular Weight836.50 g/mol
Exact Mass833.12
IUPAC Namedizinc;2-[[3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methyl-2-oxidophenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate;methanol;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CO.CO.COC(=O)CN(CC(=O)[O-])Cc1cc(C)cc(/C=N/Nc2nc3ccccc3c3[nH]c4ccccc4c23)c1[O-].[Zn+2].[Zn+2]
InChIInChI=1S/C29H27N5O5.2C2H4O2.2CH4O.2Zn/c1-17-11-18(28(38)19(12-17)14-34(15-24(35)36)16-25(37)39-2)13-30-33-29-26-20-7-3-5-9-22(20)31-27(26)21-8-4-6-10-23(21)32-29;2*1-2(3)4;2*1-2;;/h3-13,31,38H,14-16H2,1-2H3,(H,32,33)(H,35,36);2*1H3,(H,3,4);2*2H,1H3;;/q;;;;;2*+2/p-4/b30-13+;;;;;;
InChIKeyKHVLLFCBOSHWLW-AJMINQAJSA-J
XLogP-0.85
TPSA266.52 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.50
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dizinc;2-[[3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methyl-2-oxidophenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate;methanol;diacetate with MolForge

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Related Compounds

dicopper;4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenolate;methanol;hydroxide;diperchlorate
CID 139044019
Di(mu-acetato-kappa^2^O,O')-(2-((3-((2-(11H-indolo[3,2-c]quinolin-6-yl-kappaN^5^) hydrazono-kappaN^13^)methyl)-5-methyl-2-oxidobenzyl-kappaO^1^) (2-methoxy-2-oxoethyl-kappaO^5^)aminokappaN^23^) acetato-kappaO^2^)dicopper(II) trimethanol solvate
CID 139140057
2-[[2-hydroxy-3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methylphenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetic acid
CID 139140058
ethyl 2-[(2-ethoxy-2-oxoethyl)-[[2-hydroxy-3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methylphenyl]methyl]amino]acetate
CID 177589040

Frequently Asked Questions

What is the IUPAC name of dizinc;2-[[3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methyl-2-oxidophenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate;methanol;diacetate?
The IUPAC name of dizinc;2-[[3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methyl-2-oxidophenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate;methanol;diacetate (CID 139140059) is dizinc;2-[[3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methyl-2-oxidophenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate;methanol;diacetate.
What is the SMILES notation for dizinc;2-[[3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methyl-2-oxidophenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate;methanol;diacetate?
The canonical SMILES for dizinc;2-[[3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methyl-2-oxidophenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate;methanol;diacetate is CC(=O)[O-].CC(=O)[O-].CO.CO.COC(=O)CN(CC(=O)[O-])Cc1cc(C)cc(/C=N/Nc2nc3ccccc3c3[nH]c4ccccc4c23)c1[O-].[Zn+2].[Zn+2].
What is the InChIKey of dizinc;2-[[3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methyl-2-oxidophenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate;methanol;diacetate?
The InChIKey is KHVLLFCBOSHWLW-AJMINQAJSA-J. The full InChI is InChI=1S/C29H27N5O5.2C2H4O2.2CH4O.2Zn/c1-17-11-18(28(38)19(12-17)14-34(15-24(35)36)16-25(37)39-2)13-30-33-29-26-20-7-3-5-9-22(20)31-27(26)21-8-4-6-10-23(21)32-29;2*1-2(3)4;2*1-2;;/h3-13,31,38H,14-16H2,1-2H3,(H,32,33)(H,35,36);2*1H3,(H,3,4);2*2H,1H3;;/q;;;;;2*+2/p-4/b30-13+;;;;;;.
What are the key properties of dizinc;2-[[3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methyl-2-oxidophenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate;methanol;diacetate?
dizinc;2-[[3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methyl-2-oxidophenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate;methanol;diacetate has a molecular weight of 836.50 g/mol, XLogP of -0.85, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;2-[[3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methyl-2-oxidophenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate;methanol;diacetate is sourced from PubChem (CID 139140059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).