12-tert-butyl-5,5,7,7,19,21-hexamethyl-20-methylidene-11,13-diaza-1-azoniaheptacyclo[12.7.2.02,10.04,8.011,22.018,23.019,21]tricosa-1(22),2(10),3,8,12,14,16,18(23)-octaene

C31H36N3+ — CID 147630734

IUPAC12-tert-butyl-5,5,7,7,19,21-hexamethyl-20-methylidene-11,13-diaza-1-azoniaheptacyclo[12.7.2.02,10.04,8.011,22.018,23.019,21]tricosa-1(22),2(10),3,8,12,14,16,18(23)-octaene
SMILESC=C1C2(C)c3cccc4nc(C(C)(C)C)n5c6cc7c(cc6[n+](c5c34)C12C)C(C)(C)CC7(C)C
InChIInChI=1S/C31H36N3/c1-17-30(9)18-12-11-13-21-24(18)25-33(26(32-21)27(2,3)4)22-14-19-20(29(7,8)16-28(19,5)6)15-23(22)34(25)31(17,30)10/h11-15H,1,16H2,2-10H3/q+1
InChIKeyVFGLEYQJQIAZBA-UHFFFAOYSA-N
MW450.65 g/mol
LogP6.74
Rot. Bonds

About 12-tert-butyl-5,5,7,7,19,21-hexamethyl-20-methylidene-11,13-diaza-1-azoniaheptacyclo[12.7.2.02,10.04,8.011,22.018,23.019,21]tricosa-1(22),2(10),3,8,12,14,16,18(23)-octaene

12-tert-butyl-5,5,7,7,19,21-hexamethyl-20-methylidene-11,13-diaza-1-azoniaheptacyclo[12.7.2.02,10.04,8.011,22.018,23.019,21]tricosa-1(22),2(10),3,8,12,14,16,18(23)-octaene (PubChem CID 147630734) has the molecular formula C31H36N3+ and a molecular weight of 450.65 g/mol. Its IUPAC name is 12-tert-butyl-5,5,7,7,19,21-hexamethyl-20-methylidene-11,13-diaza-1-azoniaheptacyclo[12.7.2.02,10.04,8.011,22.018,23.019,21]tricosa-1(22),2(10),3,8,12,14,16,18(23)-octaene.

Molecular Properties

Compound Name12-tert-butyl-5,5,7,7,19,21-hexamethyl-20-methylidene-11,13-diaza-1-azoniaheptacyclo[12.7.2.02,10.04,8.011,22.018,23.019,21]tricosa-1(22),2(10),3,8,12,14,16,18(23)-octaene
PubChem CID147630734
Molecular FormulaC31H36N3+
Molecular Weight450.65 g/mol
Exact Mass450.29
IUPAC Name12-tert-butyl-5,5,7,7,19,21-hexamethyl-20-methylidene-11,13-diaza-1-azoniaheptacyclo[12.7.2.02,10.04,8.011,22.018,23.019,21]tricosa-1(22),2(10),3,8,12,14,16,18(23)-octaene
SMILESC=C1C2(C)c3cccc4nc(C(C)(C)C)n5c6cc7c(cc6[n+](c5c34)C12C)C(C)(C)CC7(C)C
InChIInChI=1S/C31H36N3/c1-17-30(9)18-12-11-13-21-24(18)25-33(26(32-21)27(2,3)4)22-14-19-20(29(7,8)16-28(19,5)6)15-23(22)34(25)31(17,30)10/h11-15H,1,16H2,2-10H3/q+1
InChIKeyVFGLEYQJQIAZBA-UHFFFAOYSA-N
XLogP6.74
TPSA21.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12-tert-butyl-5,5,7,7,19,21-hexamethyl-20-methylidene-11,13-diaza-1-azoniaheptacyclo[12.7.2.02,10.04,8.011,22.018,23.019,21]tricosa-1(22),2(10),3,8,12,14,16,18(23)-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-tert-butyl-5,5,7,7,19,21-hexamethyl-20-methylidene-11,13-diaza-1-azoniaheptacyclo[12.7.2.02,10.04,8.011,22.018,23.019,21]tricosa-1(22),2(10),3,8,12,14,16,18(23)-octaene?
The IUPAC name of 12-tert-butyl-5,5,7,7,19,21-hexamethyl-20-methylidene-11,13-diaza-1-azoniaheptacyclo[12.7.2.02,10.04,8.011,22.018,23.019,21]tricosa-1(22),2(10),3,8,12,14,16,18(23)-octaene (CID 147630734) is 12-tert-butyl-5,5,7,7,19,21-hexamethyl-20-methylidene-11,13-diaza-1-azoniaheptacyclo[12.7.2.02,10.04,8.011,22.018,23.019,21]tricosa-1(22),2(10),3,8,12,14,16,18(23)-octaene.
What is the SMILES notation for 12-tert-butyl-5,5,7,7,19,21-hexamethyl-20-methylidene-11,13-diaza-1-azoniaheptacyclo[12.7.2.02,10.04,8.011,22.018,23.019,21]tricosa-1(22),2(10),3,8,12,14,16,18(23)-octaene?
The canonical SMILES for 12-tert-butyl-5,5,7,7,19,21-hexamethyl-20-methylidene-11,13-diaza-1-azoniaheptacyclo[12.7.2.02,10.04,8.011,22.018,23.019,21]tricosa-1(22),2(10),3,8,12,14,16,18(23)-octaene is C=C1C2(C)c3cccc4nc(C(C)(C)C)n5c6cc7c(cc6[n+](c5c34)C12C)C(C)(C)CC7(C)C.
What is the InChIKey of 12-tert-butyl-5,5,7,7,19,21-hexamethyl-20-methylidene-11,13-diaza-1-azoniaheptacyclo[12.7.2.02,10.04,8.011,22.018,23.019,21]tricosa-1(22),2(10),3,8,12,14,16,18(23)-octaene?
The InChIKey is VFGLEYQJQIAZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N3/c1-17-30(9)18-12-11-13-21-24(18)25-33(26(32-21)27(2,3)4)22-14-19-20(29(7,8)16-28(19,5)6)15-23(22)34(25)31(17,30)10/h11-15H,1,16H2,2-10H3/q+1.
What are the key properties of 12-tert-butyl-5,5,7,7,19,21-hexamethyl-20-methylidene-11,13-diaza-1-azoniaheptacyclo[12.7.2.02,10.04,8.011,22.018,23.019,21]tricosa-1(22),2(10),3,8,12,14,16,18(23)-octaene?
12-tert-butyl-5,5,7,7,19,21-hexamethyl-20-methylidene-11,13-diaza-1-azoniaheptacyclo[12.7.2.02,10.04,8.011,22.018,23.019,21]tricosa-1(22),2(10),3,8,12,14,16,18(23)-octaene has a molecular weight of 450.65 g/mol, XLogP of 6.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-tert-butyl-5,5,7,7,19,21-hexamethyl-20-methylidene-11,13-diaza-1-azoniaheptacyclo[12.7.2.02,10.04,8.011,22.018,23.019,21]tricosa-1(22),2(10),3,8,12,14,16,18(23)-octaene is sourced from PubChem (CID 147630734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).