3,10,12,20-tetramethyl-15-propan-2-yl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

C25H26N3+ — CID 164722483

About 3,10,12,20-tetramethyl-15-propan-2-yl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

3,10,12,20-tetramethyl-15-propan-2-yl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (PubChem CID 164722483) has the molecular formula C25H26N3+ and a molecular weight of 368.50 g/mol. Its IUPAC name is 3,10,12,20-tetramethyl-15-propan-2-yl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

Molecular Properties

• Compound Name: 3,10,12,20-tetramethyl-15-propan-2-yl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
• PubChem CID: 164722483
• Molecular Formula: C25H26N3+
• Molecular Weight: 368.50 g/mol
• Exact Mass: 368.21
• IUPAC Name: 3,10,12,20-tetramethyl-15-propan-2-yl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
• SMILES: Cc1c2c(c(C)c3ccccc13)N(C)c1cc(C(C)C)cc3nc[n+](C)c-2c13
• InChI: InChI=1S/C25H26N3/c1-14(2)17-11-20-23-21(12-17)28(6)24-16(4)19-10-8-7-9-18(19)15(3)22(24)25(23)27(5)13-26-20/h7-14H,1-6H3/q+1
• InChIKey: DIGABPLBVCZZAF-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 20.01 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.50
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,10,12,20-tetramethyl-15-propan-2-yl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The IUPAC name of 3,10,12,20-tetramethyl-15-propan-2-yl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (CID 164722483) is 3,10,12,20-tetramethyl-15-propan-2-yl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

What is the SMILES notation for 3,10,12,20-tetramethyl-15-propan-2-yl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The canonical SMILES for 3,10,12,20-tetramethyl-15-propan-2-yl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is Cc1c2c(c(C)c3ccccc13)N(C)c1cc(C(C)C)cc3nc[n+](C)c-2c13.

What is the InChIKey of 3,10,12,20-tetramethyl-15-propan-2-yl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The InChIKey is DIGABPLBVCZZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N3/c1-14(2)17-11-20-23-21(12-17)28(6)24-16(4)19-10-8-7-9-18(19)15(3)22(24)25(23)27(5)13-26-20/h7-14H,1-6H3/q+1.

What are the key properties of 3,10,12,20-tetramethyl-15-propan-2-yl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

3,10,12,20-tetramethyl-15-propan-2-yl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene has a molecular weight of 368.50 g/mol, XLogP of 5.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,10,12,20-tetramethyl-15-propan-2-yl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is sourced from PubChem (CID 164722483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).