4-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(4-[3-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene)

C147H147N21O4+4 — CID 157210186

About 4-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(4-[3-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene)

4-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(4-[3-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene) (PubChem CID 157210186) has the molecular formula C147H147N21O4+4 and a molecular weight of 2271.94 g/mol. Its IUPAC name is 4-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(4-[3-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene).

Molecular Properties

• Compound Name: 4-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(4-[3-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene)
• PubChem CID: 157210186
• Molecular Formula: C147H147N21O4+4
• Molecular Weight: 2271.94 g/mol
• Exact Mass: 2270.19
• IUPAC Name: 4-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(4-[3-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene)
• SMILES: Cc1c(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)cccc1N1C=CN(C)[C@H]1C.Cc1c(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)cccc1N1C=CN(C)[C@H]1C.Cc1c(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)cccc1N1c2ccccc2N(C)[C@H]1C.Cc1c(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)cncc1N1c2ccccc2N(C)[C@H]1C
• InChI: InChI=1S/C39H38N5O.C38H37N6O.2C35H36N5O/c1-23(2)27-14-12-20-33-37(27)38-36(39-42(7)30-16-9-11-18-32(30)44(33)39)25(4)35(22-40-38)45-34-21-13-19-28(24(34)3)43-26(5)41(6)29-15-8-10-17-31(29)43;1-22(2)26-13-12-18-31-36(26)37-35(38-42(7)28-15-9-11-17-30(28)44(31)38)24(4)34(21-40-37)45-33-20-39-19-32(23(33)3)43-25(5)41(6)27-14-8-10-16-29(27)43;2*1-21(2)25-12-10-16-29-33(25)34-32(35-38(7)27-13-8-9-14-28(27)40(29)35)23(4)31(20-36-34)41-30-17-11-15-26(22(30)3)39-19-18-37(6)24(39)5/h8-23,26H,1-7H3;8-22,25H,1-7H3;2*8-21,24H,1-7H3/q4*+1/t26-;25-;2*24-/m1111/s1
• InChIKey: RRBVUEURSJOYSV-UGGJIFIWSA-N
• XLogP: 33.00
• TPSA: 160.45 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2271.94
LogP ≤ 5	33.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

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 4-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(4-[3-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene)?

The IUPAC name of 4-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(4-[3-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene) (CID 157210186) is 4-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(4-[3-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene).

What is the SMILES notation for 4-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(4-[3-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene)?

The canonical SMILES for 4-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(4-[3-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene) is Cc1c(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)cccc1N1C=CN(C)[C@H]1C.Cc1c(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)cccc1N1C=CN(C)[C@H]1C.Cc1c(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)cccc1N1c2ccccc2N(C)[C@H]1C.Cc1c(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)cncc1N1c2ccccc2N(C)[C@H]1C.

What is the InChIKey of 4-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(4-[3-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene)?

The InChIKey is RRBVUEURSJOYSV-UGGJIFIWSA-N. The full InChI is InChI=1S/C39H38N5O.C38H37N6O.2C35H36N5O/c1-23(2)27-14-12-20-33-37(27)38-36(39-42(7)30-16-9-11-18-32(30)44(33)39)25(4)35(22-40-38)45-34-21-13-19-28(24(34)3)43-26(5)41(6)29-15-8-10-17-31(29)43;1-22(2)26-13-12-18-31-36(26)37-35(38-42(7)28-15-9-11-17-30(28)44(31)38)24(4)34(21-40-37)45-33-20-39-19-32(23(33)3)43-25(5)41(6)27-14-8-10-16-29(27)43;2*1-21(2)25-12-10-16-29-33(25)34-32(35-38(7)27-13-8-9-14-28(27)40(29)35)23(4)31(20-36-34)41-30-17-11-15-26(22(30)3)39-19-18-37(6)24(39)5/h8-23,26H,1-7H3;8-22,25H,1-7H3;2*8-21,24H,1-7H3/q4*+1/t26-;25-;2*24-/m1111/s1.

What are the key properties of 4-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(4-[3-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene)?

4-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(4-[3-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene) has a molecular weight of 2271.94 g/mol, XLogP of 33.00, 16 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(4-[3-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenoxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene) is sourced from PubChem (CID 157210186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).