cadmium(2+);3,12-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene

C15H25CdN3O2+2 — CID 139245965

IUPACcadmium(2+);3,12-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene
SMILESCN1CCOCCOCCN(C)Cc2cccc(n2)C1.[Cd+2]
InChIInChI=1S/C15H25N3O2.Cd/c1-17-6-8-19-10-11-20-9-7-18(2)13-15-5-3-4-14(12-17)16-15;/h3-5H,6-13H2,1-2H3;/q;+2
InChIKeySEAPPVUJWBKAGH-UHFFFAOYSA-N
MW391.80 g/mol
LogP0.99
Rot. Bonds

About cadmium(2+);3,12-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene

cadmium(2+);3,12-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene (PubChem CID 139245965) has the molecular formula C15H25CdN3O2+2 and a molecular weight of 391.80 g/mol. Its IUPAC name is cadmium(2+);3,12-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene.

Molecular Properties

Compound Namecadmium(2+);3,12-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene
PubChem CID139245965
Molecular FormulaC15H25CdN3O2+2
Molecular Weight391.80 g/mol
Exact Mass393.10
IUPAC Namecadmium(2+);3,12-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene
SMILESCN1CCOCCOCCN(C)Cc2cccc(n2)C1.[Cd+2]
InChIInChI=1S/C15H25N3O2.Cd/c1-17-6-8-19-10-11-20-9-7-18(2)13-15-5-3-4-14(12-17)16-15;/h3-5H,6-13H2,1-2H3;/q;+2
InChIKeySEAPPVUJWBKAGH-UHFFFAOYSA-N
XLogP0.99
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.80
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of cadmium(2+);3,12-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene?
The IUPAC name of cadmium(2+);3,12-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene (CID 139245965) is cadmium(2+);3,12-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene.
What is the SMILES notation for cadmium(2+);3,12-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene?
The canonical SMILES for cadmium(2+);3,12-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene is CN1CCOCCOCCN(C)Cc2cccc(n2)C1.[Cd+2].
What is the InChIKey of cadmium(2+);3,12-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene?
The InChIKey is SEAPPVUJWBKAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2.Cd/c1-17-6-8-19-10-11-20-9-7-18(2)13-15-5-3-4-14(12-17)16-15;/h3-5H,6-13H2,1-2H3;/q;+2.
What are the key properties of cadmium(2+);3,12-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene?
cadmium(2+);3,12-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene has a molecular weight of 391.80 g/mol, XLogP of 0.99, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium(2+);3,12-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene is sourced from PubChem (CID 139245965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).