dicopper;2-[[7-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4-nitrophenolate;4-nitro-2-[[7-[(5-nitro-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;perchlorate;trihydrate

C44H63ClCu2N12O19 — CID 139159274

IUPACdicopper;2-[[7-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4-nitrophenolate;4-nitro-2-[[7-[(5-nitro-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;perchlorate;trihydrate
SMILESO.O.O.O=[N+]([O-])c1ccc([O-])c(CN2CCNCCN(Cc3cc([N+](=O)[O-])ccc3O)CCNCC2)c1.O=[N+]([O-])c1ccc([O-])c(CN2CCNCCN(Cc3cc([N+](=O)[O-])ccc3[O-])CCNCC2)c1.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C22H30N6O6.ClHO4.2Cu.3H2O/c2*29-21-3-1-19(27(31)32)13-17(21)15-25-9-5-23-7-11-26(12-8-24-6-10-25)16-18-14-20(28(33)34)2-4-22(18)30;2-1(3,4)5;;;;;/h2*1-4,13-14,23-24,29-30H,5-12,15-16H2;(H,2,3,4,5);;;3*1H2/q;;;2*+2;;;/p-4
InChIKeyGWYZOALKPCMOTD-UHFFFAOYSA-J
MW1226.60 g/mol
LogP-6.31
Rot. Bonds12

About dicopper;2-[[7-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4-nitrophenolate;4-nitro-2-[[7-[(5-nitro-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;perchlorate;trihydrate

dicopper;2-[[7-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4-nitrophenolate;4-nitro-2-[[7-[(5-nitro-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;perchlorate;trihydrate (PubChem CID 139159274) has the molecular formula C44H63ClCu2N12O19 and a molecular weight of 1226.60 g/mol. Its IUPAC name is dicopper;2-[[7-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4-nitrophenolate;4-nitro-2-[[7-[(5-nitro-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;perchlorate;trihydrate.

Molecular Properties

Compound Namedicopper;2-[[7-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4-nitrophenolate;4-nitro-2-[[7-[(5-nitro-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;perchlorate;trihydrate
PubChem CID139159274
Molecular FormulaC44H63ClCu2N12O19
Molecular Weight1226.60 g/mol
Exact Mass1224.26
IUPAC Namedicopper;2-[[7-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4-nitrophenolate;4-nitro-2-[[7-[(5-nitro-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;perchlorate;trihydrate
SMILESO.O.O.O=[N+]([O-])c1ccc([O-])c(CN2CCNCCN(Cc3cc([N+](=O)[O-])ccc3O)CCNCC2)c1.O=[N+]([O-])c1ccc([O-])c(CN2CCNCCN(Cc3cc([N+](=O)[O-])ccc3[O-])CCNCC2)c1.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C22H30N6O6.ClHO4.2Cu.3H2O/c2*29-21-3-1-19(27(31)32)13-17(21)15-25-9-5-23-7-11-26(12-8-24-6-10-25)16-18-14-20(28(33)34)2-4-22(18)30;2-1(3,4)5;;;;;/h2*1-4,13-14,23-24,29-30H,5-12,15-16H2;(H,2,3,4,5);;;3*1H2/q;;;2*+2;;;/p-4
InChIKeyGWYZOALKPCMOTD-UHFFFAOYSA-J
XLogP-6.31
TPSA509.79 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001226.60
LogP ≤ 5-6.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dicopper;2-[[7-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4-nitrophenolate;4-nitro-2-[[7-[(5-nitro-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;perchlorate;trihydrate with MolForge

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Related Compounds

2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
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1-[(2-bromo-4-nitrophenyl)methyl]piperazine
CID 60795735
6-nitro-3-(piperazin-1-ylmethyl)-1H-indole
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2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-nitrophenol
CID 783305
8-[(2-hydroxy-5-nitrophenyl)methyl]-2,14-dioxa-5,8,11-triazatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-4,12-dione
CID 177404429
2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-nitrophenol
CID 782645
4-nitro-2-(piperidin-4-ylmethyl)phenol
CID 117344886
methyl 3-[4-[(2-hydroxy-5-nitrophenyl)methyl]piperazin-1-yl]-2-methylpropanoate
CID 155737281
1-[2-(2-chloro-4-nitrophenyl)ethyl]piperazine
CID 174561266
2-[[8-[(2,5-dihydroxyphenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzene-1,4-diol
CID 170349898
[1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol
CID 62176642
2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol;hydrochloride
CID 171189799

Frequently Asked Questions

What is the IUPAC name of dicopper;2-[[7-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4-nitrophenolate;4-nitro-2-[[7-[(5-nitro-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;perchlorate;trihydrate?
The IUPAC name of dicopper;2-[[7-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4-nitrophenolate;4-nitro-2-[[7-[(5-nitro-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;perchlorate;trihydrate (CID 139159274) is dicopper;2-[[7-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4-nitrophenolate;4-nitro-2-[[7-[(5-nitro-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;perchlorate;trihydrate.
What is the SMILES notation for dicopper;2-[[7-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4-nitrophenolate;4-nitro-2-[[7-[(5-nitro-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;perchlorate;trihydrate?
The canonical SMILES for dicopper;2-[[7-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4-nitrophenolate;4-nitro-2-[[7-[(5-nitro-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;perchlorate;trihydrate is O.O.O.O=[N+]([O-])c1ccc([O-])c(CN2CCNCCN(Cc3cc([N+](=O)[O-])ccc3O)CCNCC2)c1.O=[N+]([O-])c1ccc([O-])c(CN2CCNCCN(Cc3cc([N+](=O)[O-])ccc3[O-])CCNCC2)c1.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of dicopper;2-[[7-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4-nitrophenolate;4-nitro-2-[[7-[(5-nitro-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;perchlorate;trihydrate?
The InChIKey is GWYZOALKPCMOTD-UHFFFAOYSA-J. The full InChI is InChI=1S/2C22H30N6O6.ClHO4.2Cu.3H2O/c2*29-21-3-1-19(27(31)32)13-17(21)15-25-9-5-23-7-11-26(12-8-24-6-10-25)16-18-14-20(28(33)34)2-4-22(18)30;2-1(3,4)5;;;;;/h2*1-4,13-14,23-24,29-30H,5-12,15-16H2;(H,2,3,4,5);;;3*1H2/q;;;2*+2;;;/p-4.
What are the key properties of dicopper;2-[[7-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4-nitrophenolate;4-nitro-2-[[7-[(5-nitro-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;perchlorate;trihydrate?
dicopper;2-[[7-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4-nitrophenolate;4-nitro-2-[[7-[(5-nitro-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;perchlorate;trihydrate has a molecular weight of 1226.60 g/mol, XLogP of -6.31, 12 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;2-[[7-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4-nitrophenolate;4-nitro-2-[[7-[(5-nitro-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;perchlorate;trihydrate is sourced from PubChem (CID 139159274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).