1,4-diazatricyclo[4.3.1.13,8]undecane;ethane;bis(4-ethyl-1,4-diazatricyclo[4.3.1.13,8]undecane);propane

C39H78N6 — CID 159701543

IUPAC1,4-diazatricyclo[4.3.1.13,8]undecane;ethane;bis(4-ethyl-1,4-diazatricyclo[4.3.1.13,8]undecane);propane
SMILESC1NC2CC3CC1CN(C3)C2.CC.CCC.CCC.CCN1CC2CC3CC1CN(C3)C2.CCN1CC2CC3CC1CN(C3)C2
InChIInChI=1S/2C11H20N2.C9H16N2.2C3H8.C2H6/c2*1-2-13-7-10-3-9-4-11(13)8-12(5-9)6-10;1-7-2-9-6-11(4-7)5-8(1)3-10-9;2*1-3-2;1-2/h2*9-11H,2-8H2,1H3;7-10H,1-6H2;2*3H2,1-2H3;1-2H3
InChIKeyMXRKIBWWLOEAGN-UHFFFAOYSA-N
MW631.10 g/mol
LogP6.22
Rot. Bonds2

About 1,4-diazatricyclo[4.3.1.13,8]undecane;ethane;bis(4-ethyl-1,4-diazatricyclo[4.3.1.13,8]undecane);propane

1,4-diazatricyclo[4.3.1.13,8]undecane;ethane;bis(4-ethyl-1,4-diazatricyclo[4.3.1.13,8]undecane);propane (PubChem CID 159701543) has the molecular formula C39H78N6 and a molecular weight of 631.10 g/mol. Its IUPAC name is 1,4-diazatricyclo[4.3.1.13,8]undecane;ethane;bis(4-ethyl-1,4-diazatricyclo[4.3.1.13,8]undecane);propane.

Molecular Properties

Compound Name1,4-diazatricyclo[4.3.1.13,8]undecane;ethane;bis(4-ethyl-1,4-diazatricyclo[4.3.1.13,8]undecane);propane
PubChem CID159701543
Molecular FormulaC39H78N6
Molecular Weight631.10 g/mol
Exact Mass630.63
IUPAC Name1,4-diazatricyclo[4.3.1.13,8]undecane;ethane;bis(4-ethyl-1,4-diazatricyclo[4.3.1.13,8]undecane);propane
SMILESC1NC2CC3CC1CN(C3)C2.CC.CCC.CCC.CCN1CC2CC3CC1CN(C3)C2.CCN1CC2CC3CC1CN(C3)C2
InChIInChI=1S/2C11H20N2.C9H16N2.2C3H8.C2H6/c2*1-2-13-7-10-3-9-4-11(13)8-12(5-9)6-10;1-7-2-9-6-11(4-7)5-8(1)3-10-9;2*1-3-2;1-2/h2*9-11H,2-8H2,1H3;7-10H,1-6H2;2*3H2,1-2H3;1-2H3
InChIKeyMXRKIBWWLOEAGN-UHFFFAOYSA-N
XLogP6.22
TPSA28.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.10
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazatricyclo[4.3.1.13,8]undecane;ethane;bis(4-ethyl-1,4-diazatricyclo[4.3.1.13,8]undecane);propane?
The IUPAC name of 1,4-diazatricyclo[4.3.1.13,8]undecane;ethane;bis(4-ethyl-1,4-diazatricyclo[4.3.1.13,8]undecane);propane (CID 159701543) is 1,4-diazatricyclo[4.3.1.13,8]undecane;ethane;bis(4-ethyl-1,4-diazatricyclo[4.3.1.13,8]undecane);propane.
What is the SMILES notation for 1,4-diazatricyclo[4.3.1.13,8]undecane;ethane;bis(4-ethyl-1,4-diazatricyclo[4.3.1.13,8]undecane);propane?
The canonical SMILES for 1,4-diazatricyclo[4.3.1.13,8]undecane;ethane;bis(4-ethyl-1,4-diazatricyclo[4.3.1.13,8]undecane);propane is C1NC2CC3CC1CN(C3)C2.CC.CCC.CCC.CCN1CC2CC3CC1CN(C3)C2.CCN1CC2CC3CC1CN(C3)C2.
What is the InChIKey of 1,4-diazatricyclo[4.3.1.13,8]undecane;ethane;bis(4-ethyl-1,4-diazatricyclo[4.3.1.13,8]undecane);propane?
The InChIKey is MXRKIBWWLOEAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H20N2.C9H16N2.2C3H8.C2H6/c2*1-2-13-7-10-3-9-4-11(13)8-12(5-9)6-10;1-7-2-9-6-11(4-7)5-8(1)3-10-9;2*1-3-2;1-2/h2*9-11H,2-8H2,1H3;7-10H,1-6H2;2*3H2,1-2H3;1-2H3.
What are the key properties of 1,4-diazatricyclo[4.3.1.13,8]undecane;ethane;bis(4-ethyl-1,4-diazatricyclo[4.3.1.13,8]undecane);propane?
1,4-diazatricyclo[4.3.1.13,8]undecane;ethane;bis(4-ethyl-1,4-diazatricyclo[4.3.1.13,8]undecane);propane has a molecular weight of 631.10 g/mol, XLogP of 6.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazatricyclo[4.3.1.13,8]undecane;ethane;bis(4-ethyl-1,4-diazatricyclo[4.3.1.13,8]undecane);propane is sourced from PubChem (CID 159701543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).