8,8,9,11,11-pentamethyl-1-aza-19-azoniaoctacyclo[16.9.1.02,7.03,25.09,28.012,17.019,27.021,26]octacosa-2,4,6,12,14,16,18(28),19(27),21(26),22,24-undecaene

C31H29N2+ — CID 158641918

About 8,8,9,11,11-pentamethyl-1-aza-19-azoniaoctacyclo[16.9.1.02,7.03,25.09,28.012,17.019,27.021,26]octacosa-2,4,6,12,14,16,18(28),19(27),21(26),22,24-undecaene

8,8,9,11,11-pentamethyl-1-aza-19-azoniaoctacyclo[16.9.1.02,7.03,25.09,28.012,17.019,27.021,26]octacosa-2,4,6,12,14,16,18(28),19(27),21(26),22,24-undecaene (PubChem CID 158641918) has the molecular formula C31H29N2+ and a molecular weight of 429.59 g/mol. Its IUPAC name is 8,8,9,11,11-pentamethyl-1-aza-19-azoniaoctacyclo[16.9.1.02,7.03,25.09,28.012,17.019,27.021,26]octacosa-2,4,6,12,14,16,18(28),19(27),21(26),22,24-undecaene.

Molecular Properties

• Compound Name: 8,8,9,11,11-pentamethyl-1-aza-19-azoniaoctacyclo[16.9.1.02,7.03,25.09,28.012,17.019,27.021,26]octacosa-2,4,6,12,14,16,18(28),19(27),21(26),22,24-undecaene
• PubChem CID: 158641918
• Molecular Formula: C31H29N2+
• Molecular Weight: 429.59 g/mol
• Exact Mass: 429.23
• IUPAC Name: 8,8,9,11,11-pentamethyl-1-aza-19-azoniaoctacyclo[16.9.1.02,7.03,25.09,28.012,17.019,27.021,26]octacosa-2,4,6,12,14,16,18(28),19(27),21(26),22,24-undecaene
• SMILES: CC1(C)CC2(C)c3c([n+]4c5c6c(cccc6c6cccc(c6n35)C2(C)C)C4)-c2ccccc21
• InChI: InChI=1S/C31H29N2/c1-29(2)17-31(5)27-26(21-11-6-7-14-22(21)29)32-16-18-10-8-12-19-20-13-9-15-23(30(31,3)4)25(20)33(27)28(32)24(18)19/h6-15H,16-17H2,1-5H3/q+1
• InChIKey: WULWXNZKECLIQE-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.59
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8,8,9,11,11-pentamethyl-1-aza-19-azoniaoctacyclo[16.9.1.02,7.03,25.09,28.012,17.019,27.021,26]octacosa-2,4,6,12,14,16,18(28),19(27),21(26),22,24-undecaene?

The IUPAC name of 8,8,9,11,11-pentamethyl-1-aza-19-azoniaoctacyclo[16.9.1.02,7.03,25.09,28.012,17.019,27.021,26]octacosa-2,4,6,12,14,16,18(28),19(27),21(26),22,24-undecaene (CID 158641918) is 8,8,9,11,11-pentamethyl-1-aza-19-azoniaoctacyclo[16.9.1.02,7.03,25.09,28.012,17.019,27.021,26]octacosa-2,4,6,12,14,16,18(28),19(27),21(26),22,24-undecaene.

What is the SMILES notation for 8,8,9,11,11-pentamethyl-1-aza-19-azoniaoctacyclo[16.9.1.02,7.03,25.09,28.012,17.019,27.021,26]octacosa-2,4,6,12,14,16,18(28),19(27),21(26),22,24-undecaene?

The canonical SMILES for 8,8,9,11,11-pentamethyl-1-aza-19-azoniaoctacyclo[16.9.1.02,7.03,25.09,28.012,17.019,27.021,26]octacosa-2,4,6,12,14,16,18(28),19(27),21(26),22,24-undecaene is CC1(C)CC2(C)c3c([n+]4c5c6c(cccc6c6cccc(c6n35)C2(C)C)C4)-c2ccccc21.

What is the InChIKey of 8,8,9,11,11-pentamethyl-1-aza-19-azoniaoctacyclo[16.9.1.02,7.03,25.09,28.012,17.019,27.021,26]octacosa-2,4,6,12,14,16,18(28),19(27),21(26),22,24-undecaene?

The InChIKey is WULWXNZKECLIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N2/c1-29(2)17-31(5)27-26(21-11-6-7-14-22(21)29)32-16-18-10-8-12-19-20-13-9-15-23(30(31,3)4)25(20)33(27)28(32)24(18)19/h6-15H,16-17H2,1-5H3/q+1.

What are the key properties of 8,8,9,11,11-pentamethyl-1-aza-19-azoniaoctacyclo[16.9.1.02,7.03,25.09,28.012,17.019,27.021,26]octacosa-2,4,6,12,14,16,18(28),19(27),21(26),22,24-undecaene?

8,8,9,11,11-pentamethyl-1-aza-19-azoniaoctacyclo[16.9.1.02,7.03,25.09,28.012,17.019,27.021,26]octacosa-2,4,6,12,14,16,18(28),19(27),21(26),22,24-undecaene has a molecular weight of 429.59 g/mol, XLogP of 6.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8,9,11,11-pentamethyl-1-aza-19-azoniaoctacyclo[16.9.1.02,7.03,25.09,28.012,17.019,27.021,26]octacosa-2,4,6,12,14,16,18(28),19(27),21(26),22,24-undecaene is sourced from PubChem (CID 158641918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).