copper;ethyl 3-(4,8,11-trimethyl-1,4,8,11-tetrazacyclotetradec-1-yl)propanoate;diperchlorate

C18H38Cl2CuN4O10 — CID 71677141

IUPACcopper;ethyl 3-(4,8,11-trimethyl-1,4,8,11-tetrazacyclotetradec-1-yl)propanoate;diperchlorate
SMILESCCOC(=O)CCN1CCCN(C)CCN(C)CCCN(C)CC1.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H38N4O2.2ClHO4.Cu/c1-5-24-18(23)8-13-22-12-7-11-20(3)15-14-19(2)9-6-10-21(4)16-17-22;2*2-1(3,4)5;/h5-17H2,1-4H3;2*(H,2,3,4,5);/q;;;+2/p-2
InChIKeyPYYWLCVLMYPYDN-UHFFFAOYSA-L
MW604.97 g/mol
LogP-8.68
Rot. Bonds4

About copper;ethyl 3-(4,8,11-trimethyl-1,4,8,11-tetrazacyclotetradec-1-yl)propanoate;diperchlorate

copper;ethyl 3-(4,8,11-trimethyl-1,4,8,11-tetrazacyclotetradec-1-yl)propanoate;diperchlorate (PubChem CID 71677141) has the molecular formula C18H38Cl2CuN4O10 and a molecular weight of 604.97 g/mol. Its IUPAC name is copper;ethyl 3-(4,8,11-trimethyl-1,4,8,11-tetrazacyclotetradec-1-yl)propanoate;diperchlorate.

Molecular Properties

Compound Namecopper;ethyl 3-(4,8,11-trimethyl-1,4,8,11-tetrazacyclotetradec-1-yl)propanoate;diperchlorate
PubChem CID71677141
Molecular FormulaC18H38Cl2CuN4O10
Molecular Weight604.97 g/mol
Exact Mass603.13
IUPAC Namecopper;ethyl 3-(4,8,11-trimethyl-1,4,8,11-tetrazacyclotetradec-1-yl)propanoate;diperchlorate
SMILESCCOC(=O)CCN1CCCN(C)CCN(C)CCCN(C)CC1.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H38N4O2.2ClHO4.Cu/c1-5-24-18(23)8-13-22-12-7-11-20(3)15-14-19(2)9-6-10-21(4)16-17-22;2*2-1(3,4)5;/h5-17H2,1-4H3;2*(H,2,3,4,5);/q;;;+2/p-2
InChIKeyPYYWLCVLMYPYDN-UHFFFAOYSA-L
XLogP-8.68
TPSA223.74 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.97
LogP ≤ 5-8.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of copper;ethyl 3-(4,8,11-trimethyl-1,4,8,11-tetrazacyclotetradec-1-yl)propanoate;diperchlorate?
The IUPAC name of copper;ethyl 3-(4,8,11-trimethyl-1,4,8,11-tetrazacyclotetradec-1-yl)propanoate;diperchlorate (CID 71677141) is copper;ethyl 3-(4,8,11-trimethyl-1,4,8,11-tetrazacyclotetradec-1-yl)propanoate;diperchlorate.
What is the SMILES notation for copper;ethyl 3-(4,8,11-trimethyl-1,4,8,11-tetrazacyclotetradec-1-yl)propanoate;diperchlorate?
The canonical SMILES for copper;ethyl 3-(4,8,11-trimethyl-1,4,8,11-tetrazacyclotetradec-1-yl)propanoate;diperchlorate is CCOC(=O)CCN1CCCN(C)CCN(C)CCCN(C)CC1.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of copper;ethyl 3-(4,8,11-trimethyl-1,4,8,11-tetrazacyclotetradec-1-yl)propanoate;diperchlorate?
The InChIKey is PYYWLCVLMYPYDN-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H38N4O2.2ClHO4.Cu/c1-5-24-18(23)8-13-22-12-7-11-20(3)15-14-19(2)9-6-10-21(4)16-17-22;2*2-1(3,4)5;/h5-17H2,1-4H3;2*(H,2,3,4,5);/q;;;+2/p-2.
What are the key properties of copper;ethyl 3-(4,8,11-trimethyl-1,4,8,11-tetrazacyclotetradec-1-yl)propanoate;diperchlorate?
copper;ethyl 3-(4,8,11-trimethyl-1,4,8,11-tetrazacyclotetradec-1-yl)propanoate;diperchlorate has a molecular weight of 604.97 g/mol, XLogP of -8.68, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for copper;ethyl 3-(4,8,11-trimethyl-1,4,8,11-tetrazacyclotetradec-1-yl)propanoate;diperchlorate is sourced from PubChem (CID 71677141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).