22,22-dimethyl-1',3'-di(pentan-3-yl)-16-(2,3,3-trimethylbutan-2-yl)spiro[13-aza-11-azoniahexacyclo[16.3.1.02,7.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14,16,18-decaene-10,5'-cyclohexa-1,3-diene]

C44H55N2+ — CID 164749092

About 22,22-dimethyl-1',3'-di(pentan-3-yl)-16-(2,3,3-trimethylbutan-2-yl)spiro[13-aza-11-azoniahexacyclo[16.3.1.02,7.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14,16,18-decaene-10,5'-cyclohexa-1,3-diene]

22,22-dimethyl-1',3'-di(pentan-3-yl)-16-(2,3,3-trimethylbutan-2-yl)spiro[13-aza-11-azoniahexacyclo[16.3.1.02,7.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14,16,18-decaene-10,5'-cyclohexa-1,3-diene] (PubChem CID 164749092) has the molecular formula C44H55N2+ and a molecular weight of 611.94 g/mol. Its IUPAC name is 22,22-dimethyl-1',3'-di(pentan-3-yl)-16-(2,3,3-trimethylbutan-2-yl)spiro[13-aza-11-azoniahexacyclo[16.3.1.02,7.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14,16,18-decaene-10,5'-cyclohexa-1,3-diene].

Molecular Properties

• Compound Name: 22,22-dimethyl-1',3'-di(pentan-3-yl)-16-(2,3,3-trimethylbutan-2-yl)spiro[13-aza-11-azoniahexacyclo[16.3.1.02,7.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14,16,18-decaene-10,5'-cyclohexa-1,3-diene]
• PubChem CID: 164749092
• Molecular Formula: C44H55N2+
• Molecular Weight: 611.94 g/mol
• Exact Mass: 611.44
• IUPAC Name: 22,22-dimethyl-1',3'-di(pentan-3-yl)-16-(2,3,3-trimethylbutan-2-yl)spiro[13-aza-11-azoniahexacyclo[16.3.1.02,7.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14,16,18-decaene-10,5'-cyclohexa-1,3-diene]
• SMILES: CCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1cc3ccccc3c3c1-c1c4c(cc(C(C)(C)C(C)(C)C)cc4nc[n+]12)C3(C)C
• InChI: InChI=1S/C44H55N2/c1-12-27(13-2)30-20-31(28(14-3)15-4)25-44(24-30)35-21-29-18-16-17-19-33(29)39-38(35)40-37-34(42(39,8)9)22-32(43(10,11)41(5,6)7)23-36(37)45-26-46(40)44/h16-24,26-28H,12-15,25H2,1-11H3/q+1
• InChIKey: IKAXKKXYGNEOCR-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 16.77 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.94
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22,22-dimethyl-1',3'-di(pentan-3-yl)-16-(2,3,3-trimethylbutan-2-yl)spiro[13-aza-11-azoniahexacyclo[16.3.1.02,7.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14,16,18-decaene-10,5'-cyclohexa-1,3-diene]?

The IUPAC name of 22,22-dimethyl-1',3'-di(pentan-3-yl)-16-(2,3,3-trimethylbutan-2-yl)spiro[13-aza-11-azoniahexacyclo[16.3.1.02,7.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14,16,18-decaene-10,5'-cyclohexa-1,3-diene] (CID 164749092) is 22,22-dimethyl-1',3'-di(pentan-3-yl)-16-(2,3,3-trimethylbutan-2-yl)spiro[13-aza-11-azoniahexacyclo[16.3.1.02,7.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14,16,18-decaene-10,5'-cyclohexa-1,3-diene].

What is the SMILES notation for 22,22-dimethyl-1',3'-di(pentan-3-yl)-16-(2,3,3-trimethylbutan-2-yl)spiro[13-aza-11-azoniahexacyclo[16.3.1.02,7.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14,16,18-decaene-10,5'-cyclohexa-1,3-diene]?

The canonical SMILES for 22,22-dimethyl-1',3'-di(pentan-3-yl)-16-(2,3,3-trimethylbutan-2-yl)spiro[13-aza-11-azoniahexacyclo[16.3.1.02,7.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14,16,18-decaene-10,5'-cyclohexa-1,3-diene] is CCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1cc3ccccc3c3c1-c1c4c(cc(C(C)(C)C(C)(C)C)cc4nc[n+]12)C3(C)C.

What is the InChIKey of 22,22-dimethyl-1',3'-di(pentan-3-yl)-16-(2,3,3-trimethylbutan-2-yl)spiro[13-aza-11-azoniahexacyclo[16.3.1.02,7.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14,16,18-decaene-10,5'-cyclohexa-1,3-diene]?

The InChIKey is IKAXKKXYGNEOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N2/c1-12-27(13-2)30-20-31(28(14-3)15-4)25-44(24-30)35-21-29-18-16-17-19-33(29)39-38(35)40-37-34(42(39,8)9)22-32(43(10,11)41(5,6)7)23-36(37)45-26-46(40)44/h16-24,26-28H,12-15,25H2,1-11H3/q+1.

What are the key properties of 22,22-dimethyl-1',3'-di(pentan-3-yl)-16-(2,3,3-trimethylbutan-2-yl)spiro[13-aza-11-azoniahexacyclo[16.3.1.02,7.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14,16,18-decaene-10,5'-cyclohexa-1,3-diene]?

22,22-dimethyl-1',3'-di(pentan-3-yl)-16-(2,3,3-trimethylbutan-2-yl)spiro[13-aza-11-azoniahexacyclo[16.3.1.02,7.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14,16,18-decaene-10,5'-cyclohexa-1,3-diene] has a molecular weight of 611.94 g/mol, XLogP of 11.49, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 22,22-dimethyl-1',3'-di(pentan-3-yl)-16-(2,3,3-trimethylbutan-2-yl)spiro[13-aza-11-azoniahexacyclo[16.3.1.02,7.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14,16,18-decaene-10,5'-cyclohexa-1,3-diene] is sourced from PubChem (CID 164749092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).