1,4-dimethyl-8,11-dipropyl-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate

C18H40Cl2N4NiO8 — CID 15774197

IUPAC1,4-dimethyl-8,11-dipropyl-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate
SMILESCCCN1CCCN(C)CCN(C)CCCN(CCC)CC1.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H40N4.2ClHO4.Ni/c1-5-9-21-13-7-11-19(3)15-16-20(4)12-8-14-22(10-6-2)18-17-21;2*2-1(3,4)5;/h5-18H2,1-4H3;2*(H,2,3,4,5);/q;;;+2/p-2
InChIKeyUJJXPDSDLCNYHU-UHFFFAOYSA-L
MW570.14 g/mol
LogP-7.45
Rot. Bonds4

About 1,4-dimethyl-8,11-dipropyl-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate

1,4-dimethyl-8,11-dipropyl-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate (PubChem CID 15774197) has the molecular formula C18H40Cl2N4NiO8 and a molecular weight of 570.14 g/mol. Its IUPAC name is 1,4-dimethyl-8,11-dipropyl-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate.

Molecular Properties

Compound Name1,4-dimethyl-8,11-dipropyl-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate
PubChem CID15774197
Molecular FormulaC18H40Cl2N4NiO8
Molecular Weight570.14 g/mol
Exact Mass568.16
IUPAC Name1,4-dimethyl-8,11-dipropyl-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate
SMILESCCCN1CCCN(C)CCN(C)CCCN(CCC)CC1.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H40N4.2ClHO4.Ni/c1-5-9-21-13-7-11-19(3)15-16-20(4)12-8-14-22(10-6-2)18-17-21;2*2-1(3,4)5;/h5-18H2,1-4H3;2*(H,2,3,4,5);/q;;;+2/p-2
InChIKeyUJJXPDSDLCNYHU-UHFFFAOYSA-L
XLogP-7.45
TPSA197.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.14
LogP ≤ 5-7.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

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CID 12011737
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CID 107704779
1,8-dimethyl-4,11-bis(2-methylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane
CID 102469908
lead(2+);bis(nickel(2+));nickel(3+);tris(2-[4-(2-sulfidoethyl)-1,4-diazepan-1-yl]ethanethiolate);triperchlorate
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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-8,11-dipropyl-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate?
The IUPAC name of 1,4-dimethyl-8,11-dipropyl-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate (CID 15774197) is 1,4-dimethyl-8,11-dipropyl-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate.
What is the SMILES notation for 1,4-dimethyl-8,11-dipropyl-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate?
The canonical SMILES for 1,4-dimethyl-8,11-dipropyl-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate is CCCN1CCCN(C)CCN(C)CCCN(CCC)CC1.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1,4-dimethyl-8,11-dipropyl-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate?
The InChIKey is UJJXPDSDLCNYHU-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H40N4.2ClHO4.Ni/c1-5-9-21-13-7-11-19(3)15-16-20(4)12-8-14-22(10-6-2)18-17-21;2*2-1(3,4)5;/h5-18H2,1-4H3;2*(H,2,3,4,5);/q;;;+2/p-2.
What are the key properties of 1,4-dimethyl-8,11-dipropyl-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate?
1,4-dimethyl-8,11-dipropyl-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate has a molecular weight of 570.14 g/mol, XLogP of -7.45, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-8,11-dipropyl-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate is sourced from PubChem (CID 15774197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).