2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-octadecamethyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecane

C27H56N4 — CID 59865453

IUPAC2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-octadecamethyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecane
SMILESCN1C(C)(C)C(C)(C)N(C)C(C)(C)C(C)(C)N2CN(C(C)(C)C1(C)C)C(C)(C)C2(C)C
InChIInChI=1S/C27H56N4/c1-20(2)21(3,4)29(18)23(7,8)25(11,12)31-19-30(26(13,14)27(31,15)16)24(9,10)22(5,6)28(20)17/h19H2,1-18H3
InChIKeyMDIMVQZTBCVOSI-UHFFFAOYSA-N
MW436.77 g/mol
LogP5.67
Rot. Bonds

About 2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-octadecamethyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecane

2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-octadecamethyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecane (PubChem CID 59865453) has the molecular formula C27H56N4 and a molecular weight of 436.77 g/mol. Its IUPAC name is 2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-octadecamethyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecane.

Molecular Properties

Compound Name2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-octadecamethyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecane
PubChem CID59865453
Molecular FormulaC27H56N4
Molecular Weight436.77 g/mol
Exact Mass436.45
IUPAC Name2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-octadecamethyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecane
SMILESCN1C(C)(C)C(C)(C)N(C)C(C)(C)C(C)(C)N2CN(C(C)(C)C1(C)C)C(C)(C)C2(C)C
InChIInChI=1S/C27H56N4/c1-20(2)21(3,4)29(18)23(7,8)25(11,12)31-19-30(26(13,14)27(31,15)16)24(9,10)22(5,6)28(20)17/h19H2,1-18H3
InChIKeyMDIMVQZTBCVOSI-UHFFFAOYSA-N
XLogP5.67
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.77
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-octadecamethyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-octadecamethyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecane?
The IUPAC name of 2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-octadecamethyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecane (CID 59865453) is 2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-octadecamethyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecane.
What is the SMILES notation for 2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-octadecamethyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecane?
The canonical SMILES for 2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-octadecamethyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecane is CN1C(C)(C)C(C)(C)N(C)C(C)(C)C(C)(C)N2CN(C(C)(C)C1(C)C)C(C)(C)C2(C)C.
What is the InChIKey of 2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-octadecamethyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecane?
The InChIKey is MDIMVQZTBCVOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56N4/c1-20(2)21(3,4)29(18)23(7,8)25(11,12)31-19-30(26(13,14)27(31,15)16)24(9,10)22(5,6)28(20)17/h19H2,1-18H3.
What are the key properties of 2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-octadecamethyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecane?
2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-octadecamethyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecane has a molecular weight of 436.77 g/mol, XLogP of 5.67, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-octadecamethyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecane is sourced from PubChem (CID 59865453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).