1-(28-methyl-1,9-diaza-28-azoniahexacyclo[17.6.1.13,7.19,16.010,15.020,25]octacosa-3(28),4,6,10,12,14,16(27),19(26),20,22,24-undecaen-17-yl)-10,18-diaza-2,26-diazoniaheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2,4,6,8,12(27),13,15,19,21,23,25-undecaene

C49H40N7+3 — CID 123349245

About 1-(28-methyl-1,9-diaza-28-azoniahexacyclo[17.6.1.13,7.19,16.010,15.020,25]octacosa-3(28),4,6,10,12,14,16(27),19(26),20,22,24-undecaen-17-yl)-10,18-diaza-2,26-diazoniaheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2,4,6,8,12(27),13,15,19,21,23,25-undecaene

1-(28-methyl-1,9-diaza-28-azoniahexacyclo[17.6.1.13,7.19,16.010,15.020,25]octacosa-3(28),4,6,10,12,14,16(27),19(26),20,22,24-undecaen-17-yl)-10,18-diaza-2,26-diazoniaheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2,4,6,8,12(27),13,15,19,21,23,25-undecaene (PubChem CID 123349245) has the molecular formula C49H40N7+3 and a molecular weight of 726.91 g/mol. Its IUPAC name is 1-(28-methyl-1,9-diaza-28-azoniahexacyclo[17.6.1.13,7.19,16.010,15.020,25]octacosa-3(28),4,6,10,12,14,16(27),19(26),20,22,24-undecaen-17-yl)-10,18-diaza-2,26-diazoniaheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2,4,6,8,12(27),13,15,19,21,23,25-undecaene.

Molecular Properties

• Compound Name: 1-(28-methyl-1,9-diaza-28-azoniahexacyclo[17.6.1.13,7.19,16.010,15.020,25]octacosa-3(28),4,6,10,12,14,16(27),19(26),20,22,24-undecaen-17-yl)-10,18-diaza-2,26-diazoniaheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2,4,6,8,12(27),13,15,19,21,23,25-undecaene
• PubChem CID: 123349245
• Molecular Formula: C49H40N7+3
• Molecular Weight: 726.91 g/mol
• Exact Mass: 726.33
• IUPAC Name: 1-(28-methyl-1,9-diaza-28-azoniahexacyclo[17.6.1.13,7.19,16.010,15.020,25]octacosa-3(28),4,6,10,12,14,16(27),19(26),20,22,24-undecaen-17-yl)-10,18-diaza-2,26-diazoniaheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2,4,6,8,12(27),13,15,19,21,23,25-undecaene
• SMILES: C[n+]1c2cccc1Cn1cc(c3ccccc31)C(C13c4c(cccc4Cn4c5ccccc5c[n+]41)Cn1c4ccccc4c[n+]13)Cc1cn(c3ccccc13)C2
• InChI: InChI=1S/C49H40N7/c1-50-38-16-11-17-39(50)31-52-32-42(41-19-5-9-23-47(41)52)43(24-37-25-51(30-38)46-22-8-4-18-40(37)46)49-48-35(26-53-44-20-6-2-12-33(44)28-55(49)53)14-10-15-36(48)27-54-45-21-7-3-13-34(45)29-56(49)54/h2-23,25,28-29,32,43H,24,26-27,30-31H2,1H3/q+3
• InChIKey: KDIZKCDXZZFHSK-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 31.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.91
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(28-methyl-1,9-diaza-28-azoniahexacyclo[17.6.1.13,7.19,16.010,15.020,25]octacosa-3(28),4,6,10,12,14,16(27),19(26),20,22,24-undecaen-17-yl)-10,18-diaza-2,26-diazoniaheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2,4,6,8,12(27),13,15,19,21,23,25-undecaene?

The IUPAC name of 1-(28-methyl-1,9-diaza-28-azoniahexacyclo[17.6.1.13,7.19,16.010,15.020,25]octacosa-3(28),4,6,10,12,14,16(27),19(26),20,22,24-undecaen-17-yl)-10,18-diaza-2,26-diazoniaheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2,4,6,8,12(27),13,15,19,21,23,25-undecaene (CID 123349245) is 1-(28-methyl-1,9-diaza-28-azoniahexacyclo[17.6.1.13,7.19,16.010,15.020,25]octacosa-3(28),4,6,10,12,14,16(27),19(26),20,22,24-undecaen-17-yl)-10,18-diaza-2,26-diazoniaheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2,4,6,8,12(27),13,15,19,21,23,25-undecaene.

What is the SMILES notation for 1-(28-methyl-1,9-diaza-28-azoniahexacyclo[17.6.1.13,7.19,16.010,15.020,25]octacosa-3(28),4,6,10,12,14,16(27),19(26),20,22,24-undecaen-17-yl)-10,18-diaza-2,26-diazoniaheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2,4,6,8,12(27),13,15,19,21,23,25-undecaene?

The canonical SMILES for 1-(28-methyl-1,9-diaza-28-azoniahexacyclo[17.6.1.13,7.19,16.010,15.020,25]octacosa-3(28),4,6,10,12,14,16(27),19(26),20,22,24-undecaen-17-yl)-10,18-diaza-2,26-diazoniaheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2,4,6,8,12(27),13,15,19,21,23,25-undecaene is C[n+]1c2cccc1Cn1cc(c3ccccc31)C(C13c4c(cccc4Cn4c5ccccc5c[n+]41)Cn1c4ccccc4c[n+]13)Cc1cn(c3ccccc13)C2.

What is the InChIKey of 1-(28-methyl-1,9-diaza-28-azoniahexacyclo[17.6.1.13,7.19,16.010,15.020,25]octacosa-3(28),4,6,10,12,14,16(27),19(26),20,22,24-undecaen-17-yl)-10,18-diaza-2,26-diazoniaheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2,4,6,8,12(27),13,15,19,21,23,25-undecaene?

The InChIKey is KDIZKCDXZZFHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40N7/c1-50-38-16-11-17-39(50)31-52-32-42(41-19-5-9-23-47(41)52)43(24-37-25-51(30-38)46-22-8-4-18-40(37)46)49-48-35(26-53-44-20-6-2-12-33(44)28-55(49)53)14-10-15-36(48)27-54-45-21-7-3-13-34(45)29-56(49)54/h2-23,25,28-29,32,43H,24,26-27,30-31H2,1H3/q+3.

What are the key properties of 1-(28-methyl-1,9-diaza-28-azoniahexacyclo[17.6.1.13,7.19,16.010,15.020,25]octacosa-3(28),4,6,10,12,14,16(27),19(26),20,22,24-undecaen-17-yl)-10,18-diaza-2,26-diazoniaheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2,4,6,8,12(27),13,15,19,21,23,25-undecaene?

1-(28-methyl-1,9-diaza-28-azoniahexacyclo[17.6.1.13,7.19,16.010,15.020,25]octacosa-3(28),4,6,10,12,14,16(27),19(26),20,22,24-undecaen-17-yl)-10,18-diaza-2,26-diazoniaheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2,4,6,8,12(27),13,15,19,21,23,25-undecaene has a molecular weight of 726.91 g/mol, XLogP of 7.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(28-methyl-1,9-diaza-28-azoniahexacyclo[17.6.1.13,7.19,16.010,15.020,25]octacosa-3(28),4,6,10,12,14,16(27),19(26),20,22,24-undecaen-17-yl)-10,18-diaza-2,26-diazoniaheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2,4,6,8,12(27),13,15,19,21,23,25-undecaene is sourced from PubChem (CID 123349245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).