11,12-bis(2,2-dimethylpropyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

C30H36N3+ — CID 123581693

About 11,12-bis(2,2-dimethylpropyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

11,12-bis(2,2-dimethylpropyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (PubChem CID 123581693) has the molecular formula C30H36N3+ and a molecular weight of 438.64 g/mol. Its IUPAC name is 11,12-bis(2,2-dimethylpropyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

Molecular Properties

• Compound Name: 11,12-bis(2,2-dimethylpropyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
• PubChem CID: 123581693
• Molecular Formula: C30H36N3+
• Molecular Weight: 438.64 g/mol
• Exact Mass: 438.29
• IUPAC Name: 11,12-bis(2,2-dimethylpropyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
• SMILES: Cc1ccnc2c3ccc(CC(C)(C)C)c(CC(C)(C)C)c3n3c4ccccc4[n+](C)c3c12
• InChI: InChI=1S/C30H36N3/c1-19-15-16-31-26-21-14-13-20(17-29(2,3)4)22(18-30(5,6)7)27(21)33-24-12-10-9-11-23(24)32(8)28(33)25(19)26/h9-16H,17-18H2,1-8H3/q+1
• InChIKey: HMGOLWKUVHXDDD-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 21.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.64
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 11,12-bis(2,2-dimethylpropyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The IUPAC name of 11,12-bis(2,2-dimethylpropyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (CID 123581693) is 11,12-bis(2,2-dimethylpropyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

What is the SMILES notation for 11,12-bis(2,2-dimethylpropyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The canonical SMILES for 11,12-bis(2,2-dimethylpropyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is Cc1ccnc2c3ccc(CC(C)(C)C)c(CC(C)(C)C)c3n3c4ccccc4[n+](C)c3c12.

What is the InChIKey of 11,12-bis(2,2-dimethylpropyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The InChIKey is HMGOLWKUVHXDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N3/c1-19-15-16-31-26-21-14-13-20(17-29(2,3)4)22(18-30(5,6)7)27(21)33-24-12-10-9-11-23(24)32(8)28(33)25(19)26/h9-16H,17-18H2,1-8H3/q+1.

What are the key properties of 11,12-bis(2,2-dimethylpropyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

11,12-bis(2,2-dimethylpropyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene has a molecular weight of 438.64 g/mol, XLogP of 7.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11,12-bis(2,2-dimethylpropyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 123581693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).