3,4,4,11,11,12,12-heptamethyl-2,5,13-triazapentacyclo[11.4.1.15,9.02,15.07,10]nonadecane

C23H41N3 — CID 166996651

IUPAC3,4,4,11,11,12,12-heptamethyl-2,5,13-triazapentacyclo[11.4.1.15,9.02,15.07,10]nonadecane
SMILESCC1N2C3CCC2CN(C3)C(C)(C)C(C)(C)C2C3CC2CN(C3)C1(C)C
InChIInChI=1S/C23H41N3/c1-15-22(4,5)24-11-16-10-17(12-24)20(16)21(2,3)23(6,7)25-13-18-8-9-19(14-25)26(15)18/h15-20H,8-14H2,1-7H3
InChIKeyCJQBALGFUKWQCC-UHFFFAOYSA-N
MW359.60 g/mol
LogP3.69
Rot. Bonds

About 3,4,4,11,11,12,12-heptamethyl-2,5,13-triazapentacyclo[11.4.1.15,9.02,15.07,10]nonadecane

3,4,4,11,11,12,12-heptamethyl-2,5,13-triazapentacyclo[11.4.1.15,9.02,15.07,10]nonadecane (PubChem CID 166996651) has the molecular formula C23H41N3 and a molecular weight of 359.60 g/mol. Its IUPAC name is 3,4,4,11,11,12,12-heptamethyl-2,5,13-triazapentacyclo[11.4.1.15,9.02,15.07,10]nonadecane.

Molecular Properties

Compound Name3,4,4,11,11,12,12-heptamethyl-2,5,13-triazapentacyclo[11.4.1.15,9.02,15.07,10]nonadecane
PubChem CID166996651
Molecular FormulaC23H41N3
Molecular Weight359.60 g/mol
Exact Mass359.33
IUPAC Name3,4,4,11,11,12,12-heptamethyl-2,5,13-triazapentacyclo[11.4.1.15,9.02,15.07,10]nonadecane
SMILESCC1N2C3CCC2CN(C3)C(C)(C)C(C)(C)C2C3CC2CN(C3)C1(C)C
InChIInChI=1S/C23H41N3/c1-15-22(4,5)24-11-16-10-17(12-24)20(16)21(2,3)23(6,7)25-13-18-8-9-19(14-25)26(15)18/h15-20H,8-14H2,1-7H3
InChIKeyCJQBALGFUKWQCC-UHFFFAOYSA-N
XLogP3.69
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.60
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4,4,11,11,12,12-heptamethyl-2,5,13-triazapentacyclo[11.4.1.15,9.02,15.07,10]nonadecane?
The IUPAC name of 3,4,4,11,11,12,12-heptamethyl-2,5,13-triazapentacyclo[11.4.1.15,9.02,15.07,10]nonadecane (CID 166996651) is 3,4,4,11,11,12,12-heptamethyl-2,5,13-triazapentacyclo[11.4.1.15,9.02,15.07,10]nonadecane.
What is the SMILES notation for 3,4,4,11,11,12,12-heptamethyl-2,5,13-triazapentacyclo[11.4.1.15,9.02,15.07,10]nonadecane?
The canonical SMILES for 3,4,4,11,11,12,12-heptamethyl-2,5,13-triazapentacyclo[11.4.1.15,9.02,15.07,10]nonadecane is CC1N2C3CCC2CN(C3)C(C)(C)C(C)(C)C2C3CC2CN(C3)C1(C)C.
What is the InChIKey of 3,4,4,11,11,12,12-heptamethyl-2,5,13-triazapentacyclo[11.4.1.15,9.02,15.07,10]nonadecane?
The InChIKey is CJQBALGFUKWQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3/c1-15-22(4,5)24-11-16-10-17(12-24)20(16)21(2,3)23(6,7)25-13-18-8-9-19(14-25)26(15)18/h15-20H,8-14H2,1-7H3.
What are the key properties of 3,4,4,11,11,12,12-heptamethyl-2,5,13-triazapentacyclo[11.4.1.15,9.02,15.07,10]nonadecane?
3,4,4,11,11,12,12-heptamethyl-2,5,13-triazapentacyclo[11.4.1.15,9.02,15.07,10]nonadecane has a molecular weight of 359.60 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,11,11,12,12-heptamethyl-2,5,13-triazapentacyclo[11.4.1.15,9.02,15.07,10]nonadecane is sourced from PubChem (CID 166996651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).