10,16-dicyclopentyl-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

C30H32N3+ — CID 123346463

About 10,16-dicyclopentyl-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

10,16-dicyclopentyl-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 123346463) has the molecular formula C30H32N3+ and a molecular weight of 434.61 g/mol. Its IUPAC name is 10,16-dicyclopentyl-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: 10,16-dicyclopentyl-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: 123346463
• Molecular Formula: C30H32N3+
• Molecular Weight: 434.61 g/mol
• Exact Mass: 434.26
• IUPAC Name: 10,16-dicyclopentyl-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: Cc1ccnc2c3cc(C4CCCC4)ccc3n3c4c(C5CCCC5)cccc4[n+](C)c3c12
• InChI: InChI=1S/C30H32N3/c1-19-16-17-31-28-24-18-22(20-8-3-4-9-20)14-15-25(24)33-29-23(21-10-5-6-11-21)12-7-13-26(29)32(2)30(33)27(19)28/h7,12-18,20-21H,3-6,8-11H2,1-2H3/q+1
• InChIKey: SILAOHRCRIXBFN-UHFFFAOYSA-N
• XLogP: 7.24
• 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	434.61
LogP ≤ 5	7.24
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 10,16-dicyclopentyl-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 10,16-dicyclopentyl-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 123346463) is 10,16-dicyclopentyl-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 10,16-dicyclopentyl-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 10,16-dicyclopentyl-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 Cc1ccnc2c3cc(C4CCCC4)ccc3n3c4c(C5CCCC5)cccc4[n+](C)c3c12.

What is the InChIKey of 10,16-dicyclopentyl-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 SILAOHRCRIXBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N3/c1-19-16-17-31-28-24-18-22(20-8-3-4-9-20)14-15-25(24)33-29-23(21-10-5-6-11-21)12-7-13-26(29)32(2)30(33)27(19)28/h7,12-18,20-21H,3-6,8-11H2,1-2H3/q+1.

What are the key properties of 10,16-dicyclopentyl-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?

10,16-dicyclopentyl-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 434.61 g/mol, XLogP of 7.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10,16-dicyclopentyl-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 123346463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).