3,21-dimethyl-5,9-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-5,10-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;3,21-dimethyl-10,18-di(propan-2-yl)-6,21-diaza-14-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-11,18-di(propan-2-yl)-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(20),16,18-decaene

C108H120N12+4 — CID 158395661

About 3,21-dimethyl-5,9-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-5,10-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;3,21-dimethyl-10,18-di(propan-2-yl)-6,21-diaza-14-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-11,18-di(propan-2-yl)-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(20),16,18-decaene

3,21-dimethyl-5,9-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-5,10-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;3,21-dimethyl-10,18-di(propan-2-yl)-6,21-diaza-14-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-11,18-di(propan-2-yl)-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(20),16,18-decaene (PubChem CID 158395661) has the molecular formula C108H120N12+4 and a molecular weight of 1586.23 g/mol. Its IUPAC name is 3,21-dimethyl-5,9-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-5,10-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;3,21-dimethyl-10,18-di(propan-2-yl)-6,21-diaza-14-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-11,18-di(propan-2-yl)-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(20),16,18-decaene.

Molecular Properties

• Compound Name: 3,21-dimethyl-5,9-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-5,10-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;3,21-dimethyl-10,18-di(propan-2-yl)-6,21-diaza-14-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-11,18-di(propan-2-yl)-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(20),16,18-decaene
• PubChem CID: 158395661
• Molecular Formula: C108H120N12+4
• Molecular Weight: 1586.23 g/mol
• Exact Mass: 1584.97
• IUPAC Name: 3,21-dimethyl-5,9-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-5,10-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;3,21-dimethyl-10,18-di(propan-2-yl)-6,21-diaza-14-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-11,18-di(propan-2-yl)-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(20),16,18-decaene
• SMILES: Cc1cc(CC(C)C)nc2c3c(CC(C)C)cccc3n3c4ccccc4[n+](C)c3c12.Cc1cc(CC(C)C)nc2c3cc(CC(C)C)ccc3n3c4ccccc4[n+](C)c3c12.Cc1ccnc2c3cc(C(C)C)ccc3[n+]3c4ccc(C(C)C)cc4n(C)c3c12.Cc1ccnc2c3ccc(C(C)C)cc3n3c4ccc(C(C)C)cc4[n+](C)c3c12
• InChI: InChI=1S/2C28H32N3.2C26H28N3/c1-17(2)14-20-10-9-13-24-26(20)27-25(19(5)16-21(29-27)15-18(3)4)28-30(6)22-11-7-8-12-23(22)31(24)28;1-17(2)13-20-11-12-23-22(16-20)27-26(19(5)15-21(29-27)14-18(3)4)28-30(6)24-9-7-8-10-25(24)31(23)28;1-15(2)18-7-9-21-20(13-18)25-24(17(5)11-12-27-25)26-28(6)23-14-19(16(3)4)8-10-22(23)29(21)26;1-15(2)18-7-9-20-22(13-18)29-21-10-8-19(16(3)4)14-23(21)28(6)26(29)24-17(5)11-12-27-25(20)24/h7-13,16-18H,14-15H2,1-6H3;7-12,15-18H,13-14H2,1-6H3;2*7-16H,1-6H3/q4*+1
• InChIKey: QQFWWGWQSDZHNN-UHFFFAOYSA-N
• XLogP: 24.99
• TPSA: 85.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1586.23
LogP ≤ 5	24.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 3,21-dimethyl-5,9-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-5,10-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;3,21-dimethyl-10,18-di(propan-2-yl)-6,21-diaza-14-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-11,18-di(propan-2-yl)-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(20),16,18-decaene?

The IUPAC name of 3,21-dimethyl-5,9-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-5,10-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;3,21-dimethyl-10,18-di(propan-2-yl)-6,21-diaza-14-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-11,18-di(propan-2-yl)-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(20),16,18-decaene (CID 158395661) is 3,21-dimethyl-5,9-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-5,10-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;3,21-dimethyl-10,18-di(propan-2-yl)-6,21-diaza-14-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-11,18-di(propan-2-yl)-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(20),16,18-decaene.

What is the SMILES notation for 3,21-dimethyl-5,9-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-5,10-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;3,21-dimethyl-10,18-di(propan-2-yl)-6,21-diaza-14-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-11,18-di(propan-2-yl)-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(20),16,18-decaene?

The canonical SMILES for 3,21-dimethyl-5,9-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-5,10-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;3,21-dimethyl-10,18-di(propan-2-yl)-6,21-diaza-14-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-11,18-di(propan-2-yl)-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(20),16,18-decaene is Cc1cc(CC(C)C)nc2c3c(CC(C)C)cccc3n3c4ccccc4[n+](C)c3c12.Cc1cc(CC(C)C)nc2c3cc(CC(C)C)ccc3n3c4ccccc4[n+](C)c3c12.Cc1ccnc2c3cc(C(C)C)ccc3[n+]3c4ccc(C(C)C)cc4n(C)c3c12.Cc1ccnc2c3ccc(C(C)C)cc3n3c4ccc(C(C)C)cc4[n+](C)c3c12.

What is the InChIKey of 3,21-dimethyl-5,9-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-5,10-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;3,21-dimethyl-10,18-di(propan-2-yl)-6,21-diaza-14-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-11,18-di(propan-2-yl)-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(20),16,18-decaene?

The InChIKey is QQFWWGWQSDZHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H32N3.2C26H28N3/c1-17(2)14-20-10-9-13-24-26(20)27-25(19(5)16-21(29-27)15-18(3)4)28-30(6)22-11-7-8-12-23(22)31(24)28;1-17(2)13-20-11-12-23-22(16-20)27-26(19(5)15-21(29-27)14-18(3)4)28-30(6)24-9-7-8-10-25(24)31(23)28;1-15(2)18-7-9-21-20(13-18)25-24(17(5)11-12-27-25)26-28(6)23-14-19(16(3)4)8-10-22(23)29(21)26;1-15(2)18-7-9-20-22(13-18)29-21-10-8-19(16(3)4)14-23(21)28(6)26(29)24-17(5)11-12-27-25(20)24/h7-13,16-18H,14-15H2,1-6H3;7-12,15-18H,13-14H2,1-6H3;2*7-16H,1-6H3/q4*+1.

What are the key properties of 3,21-dimethyl-5,9-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-5,10-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;3,21-dimethyl-10,18-di(propan-2-yl)-6,21-diaza-14-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-11,18-di(propan-2-yl)-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(20),16,18-decaene?

3,21-dimethyl-5,9-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-5,10-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;3,21-dimethyl-10,18-di(propan-2-yl)-6,21-diaza-14-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-11,18-di(propan-2-yl)-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(20),16,18-decaene has a molecular weight of 1586.23 g/mol, XLogP of 24.99, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,21-dimethyl-5,9-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-5,10-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;3,21-dimethyl-10,18-di(propan-2-yl)-6,21-diaza-14-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-11,18-di(propan-2-yl)-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(20),16,18-decaene is sourced from PubChem (CID 158395661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).