25,26-bis[2,6-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-22,24-diaza-10,12-diazoniaoctacyclo[19.3.1.19,13.04,24.06,10.011,23.012,16.018,22]hexacosa-1(25),2,4,6(10),7,9(26),12,14,16,18,20-undecaene

C62H66N12+6 — CID 123958248

About 25,26-bis[2,6-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-22,24-diaza-10,12-diazoniaoctacyclo[19.3.1.19,13.04,24.06,10.011,23.012,16.018,22]hexacosa-1(25),2,4,6(10),7,9(26),12,14,16,18,20-undecaene

25,26-bis[2,6-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-22,24-diaza-10,12-diazoniaoctacyclo[19.3.1.19,13.04,24.06,10.011,23.012,16.018,22]hexacosa-1(25),2,4,6(10),7,9(26),12,14,16,18,20-undecaene (PubChem CID 123958248) has the molecular formula C62H66N12+6 and a molecular weight of 979.29 g/mol. Its IUPAC name is 25,26-bis[2,6-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-22,24-diaza-10,12-diazoniaoctacyclo[19.3.1.19,13.04,24.06,10.011,23.012,16.018,22]hexacosa-1(25),2,4,6(10),7,9(26),12,14,16,18,20-undecaene.

Molecular Properties

• Compound Name: 25,26-bis[2,6-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-22,24-diaza-10,12-diazoniaoctacyclo[19.3.1.19,13.04,24.06,10.011,23.012,16.018,22]hexacosa-1(25),2,4,6(10),7,9(26),12,14,16,18,20-undecaene
• PubChem CID: 123958248
• Molecular Formula: C62H66N12+6
• Molecular Weight: 979.29 g/mol
• Exact Mass: 978.55
• IUPAC Name: 25,26-bis[2,6-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-22,24-diaza-10,12-diazoniaoctacyclo[19.3.1.19,13.04,24.06,10.011,23.012,16.018,22]hexacosa-1(25),2,4,6(10),7,9(26),12,14,16,18,20-undecaene
• SMILES: C[n+]1ccn(CCCc2cccc(CCCn3cc[n+](C)c3)c2C2=C3C=CC4=[N+]3C3C5n6c(ccc6C(c6c(CCCn7cc[n+](C)c7)cccc6CCCn6cc[n+](C)c6)=c6ccc(n65)=C4)C=C4C=CC2=[N+]43)c1
• InChI: InChI=1S/C62H66N12/c1-63-31-35-67(41-63)27-7-15-45-11-5-12-46(16-8-28-68-36-32-64(2)42-68)57(45)59-53-23-19-49-39-51-21-25-55-60(56-26-22-52-40-50-20-24-54(59)72(50)61(71(49)53)62(73(51)55)74(52)56)58-47(17-9-29-69-37-33-65(3)43-69)13-6-14-48(58)18-10-30-70-38-34-66(4)44-70/h5-6,11-14,19-26,31-44,61-62H,7-10,15-18,27-30H2,1-4H3/q+6
• InChIKey: GLGXPYNSTHWIAZ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 51.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	979.29
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25,26-bis[2,6-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-22,24-diaza-10,12-diazoniaoctacyclo[19.3.1.19,13.04,24.06,10.011,23.012,16.018,22]hexacosa-1(25),2,4,6(10),7,9(26),12,14,16,18,20-undecaene?

The IUPAC name of 25,26-bis[2,6-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-22,24-diaza-10,12-diazoniaoctacyclo[19.3.1.19,13.04,24.06,10.011,23.012,16.018,22]hexacosa-1(25),2,4,6(10),7,9(26),12,14,16,18,20-undecaene (CID 123958248) is 25,26-bis[2,6-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-22,24-diaza-10,12-diazoniaoctacyclo[19.3.1.19,13.04,24.06,10.011,23.012,16.018,22]hexacosa-1(25),2,4,6(10),7,9(26),12,14,16,18,20-undecaene.

What is the SMILES notation for 25,26-bis[2,6-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-22,24-diaza-10,12-diazoniaoctacyclo[19.3.1.19,13.04,24.06,10.011,23.012,16.018,22]hexacosa-1(25),2,4,6(10),7,9(26),12,14,16,18,20-undecaene?

The canonical SMILES for 25,26-bis[2,6-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-22,24-diaza-10,12-diazoniaoctacyclo[19.3.1.19,13.04,24.06,10.011,23.012,16.018,22]hexacosa-1(25),2,4,6(10),7,9(26),12,14,16,18,20-undecaene is C[n+]1ccn(CCCc2cccc(CCCn3cc[n+](C)c3)c2C2=C3C=CC4=[N+]3C3C5n6c(ccc6C(c6c(CCCn7cc[n+](C)c7)cccc6CCCn6cc[n+](C)c6)=c6ccc(n65)=C4)C=C4C=CC2=[N+]43)c1.

What is the InChIKey of 25,26-bis[2,6-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-22,24-diaza-10,12-diazoniaoctacyclo[19.3.1.19,13.04,24.06,10.011,23.012,16.018,22]hexacosa-1(25),2,4,6(10),7,9(26),12,14,16,18,20-undecaene?

The InChIKey is GLGXPYNSTHWIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H66N12/c1-63-31-35-67(41-63)27-7-15-45-11-5-12-46(16-8-28-68-36-32-64(2)42-68)57(45)59-53-23-19-49-39-51-21-25-55-60(56-26-22-52-40-50-20-24-54(59)72(50)61(71(49)53)62(73(51)55)74(52)56)58-47(17-9-29-69-37-33-65(3)43-69)13-6-14-48(58)18-10-30-70-38-34-66(4)44-70/h5-6,11-14,19-26,31-44,61-62H,7-10,15-18,27-30H2,1-4H3/q+6.

What are the key properties of 25,26-bis[2,6-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-22,24-diaza-10,12-diazoniaoctacyclo[19.3.1.19,13.04,24.06,10.011,23.012,16.018,22]hexacosa-1(25),2,4,6(10),7,9(26),12,14,16,18,20-undecaene?

25,26-bis[2,6-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-22,24-diaza-10,12-diazoniaoctacyclo[19.3.1.19,13.04,24.06,10.011,23.012,16.018,22]hexacosa-1(25),2,4,6(10),7,9(26),12,14,16,18,20-undecaene has a molecular weight of 979.29 g/mol, XLogP of 4.88, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 25,26-bis[2,6-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-22,24-diaza-10,12-diazoniaoctacyclo[19.3.1.19,13.04,24.06,10.011,23.012,16.018,22]hexacosa-1(25),2,4,6(10),7,9(26),12,14,16,18,20-undecaene is sourced from PubChem (CID 123958248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).