tert-butyl-[12-[tert-butyl(oxo)azaniumyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-oxoazanium

C28H30N2O2+2 — CID 102323467

IUPACtert-butyl-[12-[tert-butyl(oxo)azaniumyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-oxoazanium
SMILESCC(C)(C)[N+](=O)c1ccc2c(c1)C1c3ccccc3C2c2ccc([N+](=O)C(C)(C)C)cc21
InChIInChI=1S/C28H30N2O2/c1-27(2,3)29(31)17-11-13-21-23(15-17)26-20-10-8-7-9-19(20)25(21)22-14-12-18(16-24(22)26)30(32)28(4,5)6/h7-16,25-26H,1-6H3/q+2
InChIKeyMHBMQZHJFRPJEB-UHFFFAOYSA-N
MW426.56 g/mol
LogP7.09
Rot. Bonds2

About tert-butyl-[12-[tert-butyl(oxo)azaniumyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-oxoazanium

tert-butyl-[12-[tert-butyl(oxo)azaniumyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-oxoazanium (PubChem CID 102323467) has the molecular formula C28H30N2O2+2 and a molecular weight of 426.56 g/mol. Its IUPAC name is tert-butyl-[12-[tert-butyl(oxo)azaniumyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-oxoazanium.

Molecular Properties

Compound Nametert-butyl-[12-[tert-butyl(oxo)azaniumyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-oxoazanium
PubChem CID102323467
Molecular FormulaC28H30N2O2+2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Nametert-butyl-[12-[tert-butyl(oxo)azaniumyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-oxoazanium
SMILESCC(C)(C)[N+](=O)c1ccc2c(c1)C1c3ccccc3C2c2ccc([N+](=O)C(C)(C)C)cc21
InChIInChI=1S/C28H30N2O2/c1-27(2,3)29(31)17-11-13-21-23(15-17)26-20-10-8-7-9-19(20)25(21)22-14-12-18(16-24(22)26)30(32)28(4,5)6/h7-16,25-26H,1-6H3/q+2
InChIKeyMHBMQZHJFRPJEB-UHFFFAOYSA-N
XLogP7.09
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl-[12-[tert-butyl(oxo)azaniumyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-oxoazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[12-[tert-butyl(oxo)azaniumyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-oxoazanium?
The IUPAC name of tert-butyl-[12-[tert-butyl(oxo)azaniumyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-oxoazanium (CID 102323467) is tert-butyl-[12-[tert-butyl(oxo)azaniumyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-oxoazanium.
What is the SMILES notation for tert-butyl-[12-[tert-butyl(oxo)azaniumyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-oxoazanium?
The canonical SMILES for tert-butyl-[12-[tert-butyl(oxo)azaniumyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-oxoazanium is CC(C)(C)[N+](=O)c1ccc2c(c1)C1c3ccccc3C2c2ccc([N+](=O)C(C)(C)C)cc21.
What is the InChIKey of tert-butyl-[12-[tert-butyl(oxo)azaniumyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-oxoazanium?
The InChIKey is MHBMQZHJFRPJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-27(2,3)29(31)17-11-13-21-23(15-17)26-20-10-8-7-9-19(20)25(21)22-14-12-18(16-24(22)26)30(32)28(4,5)6/h7-16,25-26H,1-6H3/q+2.
What are the key properties of tert-butyl-[12-[tert-butyl(oxo)azaniumyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-oxoazanium?
tert-butyl-[12-[tert-butyl(oxo)azaniumyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-oxoazanium has a molecular weight of 426.56 g/mol, XLogP of 7.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[12-[tert-butyl(oxo)azaniumyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-oxoazanium is sourced from PubChem (CID 102323467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).