9,9-dimethyl-9-azoniaheptadecacyclo[30.10.1.02,31.05,30.06,28.07,11.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1,3,5,12(27),13(25),14,16,18,20(40),21,23,26(35),28,30,32(43),33,36,38,41-nonadecaene

C44H20N+ — CID 88554821

About 9,9-dimethyl-9-azoniaheptadecacyclo[30.10.1.02,31.05,30.06,28.07,11.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1,3,5,12(27),13(25),14,16,18,20(40),21,23,26(35),28,30,32(43),33,36,38,41-nonadecaene

9,9-dimethyl-9-azoniaheptadecacyclo[30.10.1.02,31.05,30.06,28.07,11.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1,3,5,12(27),13(25),14,16,18,20(40),21,23,26(35),28,30,32(43),33,36,38,41-nonadecaene (PubChem CID 88554821) has the molecular formula C44H20N+ and a molecular weight of 562.65 g/mol. Its IUPAC name is 9,9-dimethyl-9-azoniaheptadecacyclo[30.10.1.02,31.05,30.06,28.07,11.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1,3,5,12(27),13(25),14,16,18,20(40),21,23,26(35),28,30,32(43),33,36,38,41-nonadecaene.

Molecular Properties

• Compound Name: 9,9-dimethyl-9-azoniaheptadecacyclo[30.10.1.02,31.05,30.06,28.07,11.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1,3,5,12(27),13(25),14,16,18,20(40),21,23,26(35),28,30,32(43),33,36,38,41-nonadecaene
• PubChem CID: 88554821
• Molecular Formula: C44H20N+
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.16
• IUPAC Name: 9,9-dimethyl-9-azoniaheptadecacyclo[30.10.1.02,31.05,30.06,28.07,11.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1,3,5,12(27),13(25),14,16,18,20(40),21,23,26(35),28,30,32(43),33,36,38,41-nonadecaene
• SMILES: C[N+]1(C)CC2c3c4ccc5c6ccc7c8ccc9c%10ccc%11c(c%12c3c3c4c5c4c6c7c5c8c9c6c%10c%11c%12c7c3c4c5c67)C2C1
• InChI: InChI=1S/C44H20N/c1-45(2)11-21-22(12-45)24-20-10-8-18-16-6-4-14-13-3-5-15-17-7-9-19-23(21)33-34(24)39-32(20)30(18)37-28(16)26(14)35-25(13)27(15)36-29(17)31(19)38(33)43-41(36)40(35)42(37)44(39)43/h3-10,21-22H,11-12H2,1-2H3/q+1
• InChIKey: IFJHUTNLJQQYAF-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 0.00 Ų
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-9-azoniaheptadecacyclo[30.10.1.02,31.05,30.06,28.07,11.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1,3,5,12(27),13(25),14,16,18,20(40),21,23,26(35),28,30,32(43),33,36,38,41-nonadecaene?

The IUPAC name of 9,9-dimethyl-9-azoniaheptadecacyclo[30.10.1.02,31.05,30.06,28.07,11.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1,3,5,12(27),13(25),14,16,18,20(40),21,23,26(35),28,30,32(43),33,36,38,41-nonadecaene (CID 88554821) is 9,9-dimethyl-9-azoniaheptadecacyclo[30.10.1.02,31.05,30.06,28.07,11.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1,3,5,12(27),13(25),14,16,18,20(40),21,23,26(35),28,30,32(43),33,36,38,41-nonadecaene.

What is the SMILES notation for 9,9-dimethyl-9-azoniaheptadecacyclo[30.10.1.02,31.05,30.06,28.07,11.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1,3,5,12(27),13(25),14,16,18,20(40),21,23,26(35),28,30,32(43),33,36,38,41-nonadecaene?

The canonical SMILES for 9,9-dimethyl-9-azoniaheptadecacyclo[30.10.1.02,31.05,30.06,28.07,11.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1,3,5,12(27),13(25),14,16,18,20(40),21,23,26(35),28,30,32(43),33,36,38,41-nonadecaene is C[N+]1(C)CC2c3c4ccc5c6ccc7c8ccc9c%10ccc%11c(c%12c3c3c4c5c4c6c7c5c8c9c6c%10c%11c%12c7c3c4c5c67)C2C1.

What is the InChIKey of 9,9-dimethyl-9-azoniaheptadecacyclo[30.10.1.02,31.05,30.06,28.07,11.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1,3,5,12(27),13(25),14,16,18,20(40),21,23,26(35),28,30,32(43),33,36,38,41-nonadecaene?

The InChIKey is IFJHUTNLJQQYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H20N/c1-45(2)11-21-22(12-45)24-20-10-8-18-16-6-4-14-13-3-5-15-17-7-9-19-23(21)33-34(24)39-32(20)30(18)37-28(16)26(14)35-25(13)27(15)36-29(17)31(19)38(33)43-41(36)40(35)42(37)44(39)43/h3-10,21-22H,11-12H2,1-2H3/q+1.

What are the key properties of 9,9-dimethyl-9-azoniaheptadecacyclo[30.10.1.02,31.05,30.06,28.07,11.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1,3,5,12(27),13(25),14,16,18,20(40),21,23,26(35),28,30,32(43),33,36,38,41-nonadecaene?

9,9-dimethyl-9-azoniaheptadecacyclo[30.10.1.02,31.05,30.06,28.07,11.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1,3,5,12(27),13(25),14,16,18,20(40),21,23,26(35),28,30,32(43),33,36,38,41-nonadecaene has a molecular weight of 562.65 g/mol, XLogP of 11.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-9-azoniaheptadecacyclo[30.10.1.02,31.05,30.06,28.07,11.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1,3,5,12(27),13(25),14,16,18,20(40),21,23,26(35),28,30,32(43),33,36,38,41-nonadecaene is sourced from PubChem (CID 88554821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).