cadmium(2+);1,8-dibenzyl-1,4,8,11-tetrazacyclotetradecane;methanol;dinitrate

C25H40CdN6O7 — CID 139155101

IUPACcadmium(2+);1,8-dibenzyl-1,4,8,11-tetrazacyclotetradecane;methanol;dinitrate
SMILESCO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cd+2].c1ccc(CN2CCCNCCN(Cc3ccccc3)CCCNCC2)cc1
InChIInChI=1S/C24H36N4.CH4O.Cd.2NO3/c1-3-9-23(10-4-1)21-27-17-7-13-26-16-20-28(18-8-14-25-15-19-27)22-24-11-5-2-6-12-24;1-2;;2*2-1(3)4/h1-6,9-12,25-26H,7-8,13-22H2;2H,1H3;;;/q;;+2;2*-1
InChIKeyLWTCRPMDCLFLPN-UHFFFAOYSA-N
MW649.04 g/mol
LogP2.09
Rot. Bonds4

About cadmium(2+);1,8-dibenzyl-1,4,8,11-tetrazacyclotetradecane;methanol;dinitrate

cadmium(2+);1,8-dibenzyl-1,4,8,11-tetrazacyclotetradecane;methanol;dinitrate (PubChem CID 139155101) has the molecular formula C25H40CdN6O7 and a molecular weight of 649.04 g/mol. Its IUPAC name is cadmium(2+);1,8-dibenzyl-1,4,8,11-tetrazacyclotetradecane;methanol;dinitrate.

Molecular Properties

Compound Namecadmium(2+);1,8-dibenzyl-1,4,8,11-tetrazacyclotetradecane;methanol;dinitrate
PubChem CID139155101
Molecular FormulaC25H40CdN6O7
Molecular Weight649.04 g/mol
Exact Mass650.20
IUPAC Namecadmium(2+);1,8-dibenzyl-1,4,8,11-tetrazacyclotetradecane;methanol;dinitrate
SMILESCO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cd+2].c1ccc(CN2CCCNCCN(Cc3ccccc3)CCCNCC2)cc1
InChIInChI=1S/C24H36N4.CH4O.Cd.2NO3/c1-3-9-23(10-4-1)21-27-17-7-13-26-16-20-28(18-8-14-25-15-19-27)22-24-11-5-2-6-12-24;1-2;;2*2-1(3)4/h1-6,9-12,25-26H,7-8,13-22H2;2H,1H3;;;/q;;+2;2*-1
InChIKeyLWTCRPMDCLFLPN-UHFFFAOYSA-N
XLogP2.09
TPSA183.17 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.04
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

azane;1-benzylpiperazine
CID 174866973
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid
CID 154911280
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906411
1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate
CID 139131943
acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide
CID 54587637
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
2-(4-benzylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119414859
1-[(4-nitrophenyl)methyl]-6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradecane
CID 11296475
1-[(4-propylphenyl)methyl]-1,4-diazepane
CID 82128938
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286

Frequently Asked Questions

What is the IUPAC name of cadmium(2+);1,8-dibenzyl-1,4,8,11-tetrazacyclotetradecane;methanol;dinitrate?
The IUPAC name of cadmium(2+);1,8-dibenzyl-1,4,8,11-tetrazacyclotetradecane;methanol;dinitrate (CID 139155101) is cadmium(2+);1,8-dibenzyl-1,4,8,11-tetrazacyclotetradecane;methanol;dinitrate.
What is the SMILES notation for cadmium(2+);1,8-dibenzyl-1,4,8,11-tetrazacyclotetradecane;methanol;dinitrate?
The canonical SMILES for cadmium(2+);1,8-dibenzyl-1,4,8,11-tetrazacyclotetradecane;methanol;dinitrate is CO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cd+2].c1ccc(CN2CCCNCCN(Cc3ccccc3)CCCNCC2)cc1.
What is the InChIKey of cadmium(2+);1,8-dibenzyl-1,4,8,11-tetrazacyclotetradecane;methanol;dinitrate?
The InChIKey is LWTCRPMDCLFLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4.CH4O.Cd.2NO3/c1-3-9-23(10-4-1)21-27-17-7-13-26-16-20-28(18-8-14-25-15-19-27)22-24-11-5-2-6-12-24;1-2;;2*2-1(3)4/h1-6,9-12,25-26H,7-8,13-22H2;2H,1H3;;;/q;;+2;2*-1.
What are the key properties of cadmium(2+);1,8-dibenzyl-1,4,8,11-tetrazacyclotetradecane;methanol;dinitrate?
cadmium(2+);1,8-dibenzyl-1,4,8,11-tetrazacyclotetradecane;methanol;dinitrate has a molecular weight of 649.04 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium(2+);1,8-dibenzyl-1,4,8,11-tetrazacyclotetradecane;methanol;dinitrate is sourced from PubChem (CID 139155101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).