2,2,27-trimethyl-3-azoniaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene

C30H26N+ — CID 159907565

About 2,2,27-trimethyl-3-azoniaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene

2,2,27-trimethyl-3-azoniaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene (PubChem CID 159907565) has the molecular formula C30H26N+ and a molecular weight of 400.55 g/mol. Its IUPAC name is 2,2,27-trimethyl-3-azoniaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 2,2,27-trimethyl-3-azoniaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene
• PubChem CID: 159907565
• Molecular Formula: C30H26N+
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.21
• IUPAC Name: 2,2,27-trimethyl-3-azoniaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene
• SMILES: Cc1c2c(c3c4c1C(C)(C)[n+]1ccccc1C4c1ccccc1C3)Cc1ccccc1-2
• InChI: InChI=1S/C30H26N/c1-18-26-21-12-6-4-10-19(21)16-23(26)24-17-20-11-5-7-13-22(20)27-25-14-8-9-15-31(25)30(2,3)29(18)28(24)27/h4-15,27H,16-17H2,1-3H3/q+1
• InChIKey: CHDICVDLBSILQW-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 3.88 Ų
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.55
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,27-trimethyl-3-azoniaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene?

The IUPAC name of 2,2,27-trimethyl-3-azoniaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene (CID 159907565) is 2,2,27-trimethyl-3-azoniaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene.

What is the SMILES notation for 2,2,27-trimethyl-3-azoniaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene?

The canonical SMILES for 2,2,27-trimethyl-3-azoniaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene is Cc1c2c(c3c4c1C(C)(C)[n+]1ccccc1C4c1ccccc1C3)Cc1ccccc1-2.

What is the InChIKey of 2,2,27-trimethyl-3-azoniaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene?

The InChIKey is CHDICVDLBSILQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N/c1-18-26-21-12-6-4-10-19(21)16-23(26)24-17-20-11-5-7-13-22(20)27-25-14-8-9-15-31(25)30(2,3)29(18)28(24)27/h4-15,27H,16-17H2,1-3H3/q+1.

What are the key properties of 2,2,27-trimethyl-3-azoniaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene?

2,2,27-trimethyl-3-azoniaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene has a molecular weight of 400.55 g/mol, XLogP of 6.03, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,27-trimethyl-3-azoniaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene is sourced from PubChem (CID 159907565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).