1-[(17E)-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),17,19(26),20,22,24-dodecaen-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

C49H38N7+3 — CID 154519997

IUPAC1-[(17E)-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),17,19(26),20,22,24-dodecaen-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
SMILESC[n+]1c2cccc1Cn1cc(c3ccccc31)/C(C13c4c(cccc4Cn4c5ccccc5c[n+]41)Cn1c4ccccc4c[n+]13)=C\c1cn(c3ccccc13)C2
InChIInChI=1S/C49H38N7/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/h2-25,28-29,32H,26-27,30-31H2,1H3/q+3/b43-24+
InChIKeyMTFHFCFIAQWGQD-RWOOANICSA-N
MW724.89 g/mol
LogP7.53
Rot. Bonds1

About 1-[(17E)-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),17,19(26),20,22,24-dodecaen-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-[(17E)-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),17,19(26),20,22,24-dodecaen-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 154519997) has the molecular formula C49H38N7+3 and a molecular weight of 724.89 g/mol. Its IUPAC name is 1-[(17E)-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),17,19(26),20,22,24-dodecaen-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 Name1-[(17E)-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),17,19(26),20,22,24-dodecaen-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 CID154519997
Molecular FormulaC49H38N7+3
Molecular Weight724.89 g/mol
Exact Mass724.32
IUPAC Name1-[(17E)-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),17,19(26),20,22,24-dodecaen-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
SMILESC[n+]1c2cccc1Cn1cc(c3ccccc31)/C(C13c4c(cccc4Cn4c5ccccc5c[n+]41)Cn1c4ccccc4c[n+]13)=C\c1cn(c3ccccc13)C2
InChIInChI=1S/C49H38N7/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/h2-25,28-29,32H,26-27,30-31H2,1H3/q+3/b43-24+
InChIKeyMTFHFCFIAQWGQD-RWOOANICSA-N
XLogP7.53
TPSA31.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.89
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(17E)-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),17,19(26),20,22,24-dodecaen-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(17E)-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),17,19(26),20,22,24-dodecaen-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-[(17E)-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),17,19(26),20,22,24-dodecaen-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 154519997) is 1-[(17E)-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),17,19(26),20,22,24-dodecaen-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-[(17E)-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),17,19(26),20,22,24-dodecaen-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-[(17E)-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),17,19(26),20,22,24-dodecaen-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)=C\c1cn(c3ccccc13)C2.
What is the InChIKey of 1-[(17E)-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),17,19(26),20,22,24-dodecaen-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 MTFHFCFIAQWGQD-RWOOANICSA-N. The full InChI is InChI=1S/C49H38N7/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/h2-25,28-29,32H,26-27,30-31H2,1H3/q+3/b43-24+.
What are the key properties of 1-[(17E)-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),17,19(26),20,22,24-dodecaen-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-[(17E)-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),17,19(26),20,22,24-dodecaen-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 724.89 g/mol, XLogP of 7.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(17E)-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),17,19(26),20,22,24-dodecaen-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 154519997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).