13,14-dichloro-4,10-dimethyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane

C12H24Cl2N4 — CID 154427970

IUPAC13,14-dichloro-4,10-dimethyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane
SMILESCN1CCN2CCN(C)CCN(CC1)C(Cl)C2Cl
InChIInChI=1S/C12H24Cl2N4/c1-15-3-7-17-9-5-16(2)6-10-18(8-4-15)12(14)11(17)13/h11-12H,3-10H2,1-2H3
InChIKeyALQZACZTWDCLKL-UHFFFAOYSA-N
MW295.26 g/mol
LogP0.61
Rot. Bonds

About 13,14-dichloro-4,10-dimethyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane

13,14-dichloro-4,10-dimethyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane (PubChem CID 154427970) has the molecular formula C12H24Cl2N4 and a molecular weight of 295.26 g/mol. Its IUPAC name is 13,14-dichloro-4,10-dimethyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane.

Molecular Properties

Compound Name13,14-dichloro-4,10-dimethyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane
PubChem CID154427970
Molecular FormulaC12H24Cl2N4
Molecular Weight295.26 g/mol
Exact Mass294.14
IUPAC Name13,14-dichloro-4,10-dimethyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane
SMILESCN1CCN2CCN(C)CCN(CC1)C(Cl)C2Cl
InChIInChI=1S/C12H24Cl2N4/c1-15-3-7-17-9-5-16(2)6-10-18(8-4-15)12(14)11(17)13/h11-12H,3-10H2,1-2H3
InChIKeyALQZACZTWDCLKL-UHFFFAOYSA-N
XLogP0.61
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13,14-dichloro-4,10-dimethyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane?
The IUPAC name of 13,14-dichloro-4,10-dimethyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane (CID 154427970) is 13,14-dichloro-4,10-dimethyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane.
What is the SMILES notation for 13,14-dichloro-4,10-dimethyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane?
The canonical SMILES for 13,14-dichloro-4,10-dimethyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane is CN1CCN2CCN(C)CCN(CC1)C(Cl)C2Cl.
What is the InChIKey of 13,14-dichloro-4,10-dimethyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane?
The InChIKey is ALQZACZTWDCLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24Cl2N4/c1-15-3-7-17-9-5-16(2)6-10-18(8-4-15)12(14)11(17)13/h11-12H,3-10H2,1-2H3.
What are the key properties of 13,14-dichloro-4,10-dimethyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane?
13,14-dichloro-4,10-dimethyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane has a molecular weight of 295.26 g/mol, XLogP of 0.61, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14-dichloro-4,10-dimethyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane is sourced from PubChem (CID 154427970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).