copper;3-[8-(2-cyanoethyl)-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanamide;diperchlorate

C18H36Cl2CuN6O9 — CID 139148818

IUPACcopper;3-[8-(2-cyanoethyl)-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanamide;diperchlorate
SMILESCN1CCCN(CCC(N)=O)CCN(C)CCCN(CCC#N)CC1.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H36N6O.2ClHO4.Cu/c1-21-9-5-12-24(13-6-18(20)25)17-15-22(2)8-4-11-23(16-14-21)10-3-7-19;2*2-1(3,4)5;/h3-6,8-17H2,1-2H3,(H2,20,25);2*(H,2,3,4,5);/q;;;+2/p-2
InChIKeyGVQWVHJJUNJFKT-UHFFFAOYSA-L
MW614.97 g/mol
LogP-9.48
Rot. Bonds5

About copper;3-[8-(2-cyanoethyl)-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanamide;diperchlorate

copper;3-[8-(2-cyanoethyl)-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanamide;diperchlorate (PubChem CID 139148818) has the molecular formula C18H36Cl2CuN6O9 and a molecular weight of 614.97 g/mol. Its IUPAC name is copper;3-[8-(2-cyanoethyl)-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanamide;diperchlorate.

Molecular Properties

Compound Namecopper;3-[8-(2-cyanoethyl)-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanamide;diperchlorate
PubChem CID139148818
Molecular FormulaC18H36Cl2CuN6O9
Molecular Weight614.97 g/mol
Exact Mass613.12
IUPAC Namecopper;3-[8-(2-cyanoethyl)-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanamide;diperchlorate
SMILESCN1CCCN(CCC(N)=O)CCN(C)CCCN(CCC#N)CC1.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H36N6O.2ClHO4.Cu/c1-21-9-5-12-24(13-6-18(20)25)17-15-22(2)8-4-11-23(16-14-21)10-3-7-19;2*2-1(3,4)5;/h3-6,8-17H2,1-2H3,(H2,20,25);2*(H,2,3,4,5);/q;;;+2/p-2
InChIKeyGVQWVHJJUNJFKT-UHFFFAOYSA-L
XLogP-9.48
TPSA264.32 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.97
LogP ≤ 5-9.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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Related Compounds

4-(4-methyl-1,4-diazepan-1-yl)butanamide
CID 175411586
copper;ethyl 3-(4,8,11-trimethyl-1,4,8,11-tetrazacyclotetradec-1-yl)propanoate;diperchlorate
CID 71677141
5-(4-methyl-1,4-diazepan-1-yl)pentanenitrile
CID 60688742
3-(4-methylpiperazin-1-yl)propanenitrile;dihydrochloride
CID 3050145
4-(4-methyl-1,4-diazepan-1-yl)butan-2-one
CID 28830199
3-(4-methyl-1,4-diazepan-1-yl)propanethioamide
CID 28745025
2-[4-(3-amino-3-oxopropyl)-1,4-diazepan-1-yl]acetic acid
CID 62823266
methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate
CID 25219281
copper;1,4,8,11-tetramethyl-1,4,8,11-tetrazacyclotetradecane;diperchlorate
CID 71676779
1,4-dimethyl-8,11-dipropyl-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate
CID 15774197
4,4-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)pentan-3-one
CID 62624586
N-(2-cyanoethyl)-3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylpropanamide
CID 107223079

Frequently Asked Questions

What is the IUPAC name of copper;3-[8-(2-cyanoethyl)-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanamide;diperchlorate?
The IUPAC name of copper;3-[8-(2-cyanoethyl)-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanamide;diperchlorate (CID 139148818) is copper;3-[8-(2-cyanoethyl)-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanamide;diperchlorate.
What is the SMILES notation for copper;3-[8-(2-cyanoethyl)-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanamide;diperchlorate?
The canonical SMILES for copper;3-[8-(2-cyanoethyl)-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanamide;diperchlorate is CN1CCCN(CCC(N)=O)CCN(C)CCCN(CCC#N)CC1.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of copper;3-[8-(2-cyanoethyl)-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanamide;diperchlorate?
The InChIKey is GVQWVHJJUNJFKT-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H36N6O.2ClHO4.Cu/c1-21-9-5-12-24(13-6-18(20)25)17-15-22(2)8-4-11-23(16-14-21)10-3-7-19;2*2-1(3,4)5;/h3-6,8-17H2,1-2H3,(H2,20,25);2*(H,2,3,4,5);/q;;;+2/p-2.
What are the key properties of copper;3-[8-(2-cyanoethyl)-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanamide;diperchlorate?
copper;3-[8-(2-cyanoethyl)-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanamide;diperchlorate has a molecular weight of 614.97 g/mol, XLogP of -9.48, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for copper;3-[8-(2-cyanoethyl)-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanamide;diperchlorate is sourced from PubChem (CID 139148818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).