dizinc;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-8-methoxy-N,N-dimethyl-4-(2-methylpropoxy)quinolin-6-amine);tetranitrate;tetrahydrate

C58H78N14O20Zn2 — CID 139135630

IUPACdizinc;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-8-methoxy-N,N-dimethyl-4-(2-methylpropoxy)quinolin-6-amine);tetranitrate;tetrahydrate
SMILESCOc1cc(N(C)C)cc2c(OCC(C)C)cc(CN(Cc3ccccn3)Cc3ccccn3)nc12.COc1cc(N(C)C)cc2c(OCC(C)C)cc(CN(Cc3ccccn3)Cc3ccccn3)nc12.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Zn+2].[Zn+2]
InChIInChI=1S/2C29H35N5O2.4NO3.4H2O.2Zn/c2*1-21(2)20-36-27-14-24(32-29-26(27)15-25(33(3)4)16-28(29)35-5)19-34(17-22-10-6-8-12-30-22)18-23-11-7-9-13-31-23;4*2-1(3)4;;;;;;/h2*6-16,21H,17-20H2,1-5H3;;;;;4*1H2;;/q;;4*-1;;;;;2*+2
InChIKeyQSGLGOZZIIGMBO-UHFFFAOYSA-N
MW1422.12 g/mol
LogP6.41
Rot. Bonds22

About dizinc;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-8-methoxy-N,N-dimethyl-4-(2-methylpropoxy)quinolin-6-amine);tetranitrate;tetrahydrate

dizinc;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-8-methoxy-N,N-dimethyl-4-(2-methylpropoxy)quinolin-6-amine);tetranitrate;tetrahydrate (PubChem CID 139135630) has the molecular formula C58H78N14O20Zn2 and a molecular weight of 1422.12 g/mol. Its IUPAC name is dizinc;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-8-methoxy-N,N-dimethyl-4-(2-methylpropoxy)quinolin-6-amine);tetranitrate;tetrahydrate.

Molecular Properties

Compound Namedizinc;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-8-methoxy-N,N-dimethyl-4-(2-methylpropoxy)quinolin-6-amine);tetranitrate;tetrahydrate
PubChem CID139135630
Molecular FormulaC58H78N14O20Zn2
Molecular Weight1422.12 g/mol
Exact Mass1418.41
IUPAC Namedizinc;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-8-methoxy-N,N-dimethyl-4-(2-methylpropoxy)quinolin-6-amine);tetranitrate;tetrahydrate
SMILESCOc1cc(N(C)C)cc2c(OCC(C)C)cc(CN(Cc3ccccn3)Cc3ccccn3)nc12.COc1cc(N(C)C)cc2c(OCC(C)C)cc(CN(Cc3ccccn3)Cc3ccccn3)nc12.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Zn+2].[Zn+2]
InChIInChI=1S/2C29H35N5O2.4NO3.4H2O.2Zn/c2*1-21(2)20-36-27-14-24(32-29-26(27)15-25(33(3)4)16-28(29)35-5)19-34(17-22-10-6-8-12-30-22)18-23-11-7-9-13-31-23;4*2-1(3)4;;;;;;/h2*6-16,21H,17-20H2,1-5H3;;;;;4*1H2;;/q;;4*-1;;;;;2*+2
InChIKeyQSGLGOZZIIGMBO-UHFFFAOYSA-N
XLogP6.41
TPSA518.02 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds22
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001422.12
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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Related Compounds

Dizinc;bis(2-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]quinolin-8-yl]oxyacetate);methanol;diperchlorate
CID 139039198
[2,6-Bis(8-quinolyloxymethyl)pyridine]dinitratocadmium(II)
CID 139069176
Bis{mu-4'-[4-(quinolin-8-yloxymethyl)phenyl]-2,2':6',2''-terpyridine}disilver(I) bis(perchlorate) dimethylformamide disolvate
CID 139077919
hexazinc;hexakis(1-(8-phenylmethoxyquinolin-2-yl)-N,N-bis(pyridin-2-ylmethyl)methanamine);dodecaperchlorate
CID 139127858
Dizinc;bis(4-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]quinolin-8-yl]oxybutanoate);diperchlorate;dihydrate
CID 139127860
Tetrakis(iridium);tetrakis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide);1-phenylisoquinoline;3-phenylisoquinoline;2-phenylquinoline;2-pyridin-2-ylindol-1-ide
CID 159498298
Tetrakis(2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide);tetrakis(iridium);1-phenylisoquinoline;3-phenylisoquinoline;2-phenylquinoline;2-pyridin-2-ylindol-1-ide
CID 159708302

Frequently Asked Questions

What is the IUPAC name of dizinc;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-8-methoxy-N,N-dimethyl-4-(2-methylpropoxy)quinolin-6-amine);tetranitrate;tetrahydrate?
The IUPAC name of dizinc;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-8-methoxy-N,N-dimethyl-4-(2-methylpropoxy)quinolin-6-amine);tetranitrate;tetrahydrate (CID 139135630) is dizinc;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-8-methoxy-N,N-dimethyl-4-(2-methylpropoxy)quinolin-6-amine);tetranitrate;tetrahydrate.
What is the SMILES notation for dizinc;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-8-methoxy-N,N-dimethyl-4-(2-methylpropoxy)quinolin-6-amine);tetranitrate;tetrahydrate?
The canonical SMILES for dizinc;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-8-methoxy-N,N-dimethyl-4-(2-methylpropoxy)quinolin-6-amine);tetranitrate;tetrahydrate is COc1cc(N(C)C)cc2c(OCC(C)C)cc(CN(Cc3ccccn3)Cc3ccccn3)nc12.COc1cc(N(C)C)cc2c(OCC(C)C)cc(CN(Cc3ccccn3)Cc3ccccn3)nc12.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Zn+2].[Zn+2].
What is the InChIKey of dizinc;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-8-methoxy-N,N-dimethyl-4-(2-methylpropoxy)quinolin-6-amine);tetranitrate;tetrahydrate?
The InChIKey is QSGLGOZZIIGMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H35N5O2.4NO3.4H2O.2Zn/c2*1-21(2)20-36-27-14-24(32-29-26(27)15-25(33(3)4)16-28(29)35-5)19-34(17-22-10-6-8-12-30-22)18-23-11-7-9-13-31-23;4*2-1(3)4;;;;;;/h2*6-16,21H,17-20H2,1-5H3;;;;;4*1H2;;/q;;4*-1;;;;;2*+2.
What are the key properties of dizinc;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-8-methoxy-N,N-dimethyl-4-(2-methylpropoxy)quinolin-6-amine);tetranitrate;tetrahydrate?
dizinc;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-8-methoxy-N,N-dimethyl-4-(2-methylpropoxy)quinolin-6-amine);tetranitrate;tetrahydrate has a molecular weight of 1422.12 g/mol, XLogP of 6.41, 22 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-8-methoxy-N,N-dimethyl-4-(2-methylpropoxy)quinolin-6-amine);tetranitrate;tetrahydrate is sourced from PubChem (CID 139135630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).