2,7,12,17-tetrakis(1-ethyl-3-methylimidazol-3-ium-2-yl)-23,24-dimethyl-21,22-diaza-23,24-diazoniahexacyclo[9.9.2.13,6.113,16.08,22.018,21]tetracosa-1,3(24),4,6,8,10,12,14,16(23),17,19-undecaene

C46H54N12+6 — CID 91205013

IUPAC2,7,12,17-tetrakis(1-ethyl-3-methylimidazol-3-ium-2-yl)-23,24-dimethyl-21,22-diaza-23,24-diazoniahexacyclo[9.9.2.13,6.113,16.08,22.018,21]tetracosa-1,3(24),4,6,8,10,12,14,16(23),17,19-undecaene
SMILESCCn1cc[n+](C)c1-c1c2[n+](C)c(c(-c3n(CC)cc[n+]3C)c3ccc4c(-c5n(CC)cc[n+]5C)c5[n+](C)c(c(-c6n(CC)cc[n+]6C)c6ccc1n6n34)C=C5)C=C2
InChIInChI=1S/C46H54N12/c1-11-53-27-23-47(5)43(53)39-31-15-16-32(51(31)9)40(44-48(6)24-28-54(44)12-2)37-21-22-38-42(46-50(8)26-30-56(46)14-4)34-18-17-33(52(34)10)41(45-49(7)25-29-55(45)13-3)36-20-19-35(39)57(36)58(37)38/h15-30H,11-14H2,1-10H3/q+6/b39-31-,39-35+,40-32-,40-37+,41-33+,41-36+,42-34+,42-38+
InChIKeyDXIGRAVKIGDNTI-QPJYQPFYSA-N
MW775.02 g/mol
LogP4.34
Rot. Bonds8

About 2,7,12,17-tetrakis(1-ethyl-3-methylimidazol-3-ium-2-yl)-23,24-dimethyl-21,22-diaza-23,24-diazoniahexacyclo[9.9.2.13,6.113,16.08,22.018,21]tetracosa-1,3(24),4,6,8,10,12,14,16(23),17,19-undecaene

2,7,12,17-tetrakis(1-ethyl-3-methylimidazol-3-ium-2-yl)-23,24-dimethyl-21,22-diaza-23,24-diazoniahexacyclo[9.9.2.13,6.113,16.08,22.018,21]tetracosa-1,3(24),4,6,8,10,12,14,16(23),17,19-undecaene (PubChem CID 91205013) has the molecular formula C46H54N12+6 and a molecular weight of 775.02 g/mol. Its IUPAC name is 2,7,12,17-tetrakis(1-ethyl-3-methylimidazol-3-ium-2-yl)-23,24-dimethyl-21,22-diaza-23,24-diazoniahexacyclo[9.9.2.13,6.113,16.08,22.018,21]tetracosa-1,3(24),4,6,8,10,12,14,16(23),17,19-undecaene.

Molecular Properties

Compound Name2,7,12,17-tetrakis(1-ethyl-3-methylimidazol-3-ium-2-yl)-23,24-dimethyl-21,22-diaza-23,24-diazoniahexacyclo[9.9.2.13,6.113,16.08,22.018,21]tetracosa-1,3(24),4,6,8,10,12,14,16(23),17,19-undecaene
PubChem CID91205013
Molecular FormulaC46H54N12+6
Molecular Weight775.02 g/mol
Exact Mass774.46
IUPAC Name2,7,12,17-tetrakis(1-ethyl-3-methylimidazol-3-ium-2-yl)-23,24-dimethyl-21,22-diaza-23,24-diazoniahexacyclo[9.9.2.13,6.113,16.08,22.018,21]tetracosa-1,3(24),4,6,8,10,12,14,16(23),17,19-undecaene
SMILESCCn1cc[n+](C)c1-c1c2[n+](C)c(c(-c3n(CC)cc[n+]3C)c3ccc4c(-c5n(CC)cc[n+]5C)c5[n+](C)c(c(-c6n(CC)cc[n+]6C)c6ccc1n6n34)C=C5)C=C2
InChIInChI=1S/C46H54N12/c1-11-53-27-23-47(5)43(53)39-31-15-16-32(51(31)9)40(44-48(6)24-28-54(44)12-2)37-21-22-38-42(46-50(8)26-30-56(46)14-4)34-18-17-33(52(34)10)41(45-49(7)25-29-55(45)13-3)36-20-19-35(39)57(36)58(37)38/h15-30H,11-14H2,1-10H3/q+6/b39-31-,39-35+,40-32-,40-37+,41-33+,41-36+,42-34+,42-38+
InChIKeyDXIGRAVKIGDNTI-QPJYQPFYSA-N
XLogP4.34
TPSA51.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500775.02
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,7,12,17-tetrakis(1-ethyl-3-methylimidazol-3-ium-2-yl)-23,24-dimethyl-21,22-diaza-23,24-diazoniahexacyclo[9.9.2.13,6.113,16.08,22.018,21]tetracosa-1,3(24),4,6,8,10,12,14,16(23),17,19-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7,12,17-tetrakis(1-ethyl-3-methylimidazol-3-ium-2-yl)-23,24-dimethyl-21,22-diaza-23,24-diazoniahexacyclo[9.9.2.13,6.113,16.08,22.018,21]tetracosa-1,3(24),4,6,8,10,12,14,16(23),17,19-undecaene?
The IUPAC name of 2,7,12,17-tetrakis(1-ethyl-3-methylimidazol-3-ium-2-yl)-23,24-dimethyl-21,22-diaza-23,24-diazoniahexacyclo[9.9.2.13,6.113,16.08,22.018,21]tetracosa-1,3(24),4,6,8,10,12,14,16(23),17,19-undecaene (CID 91205013) is 2,7,12,17-tetrakis(1-ethyl-3-methylimidazol-3-ium-2-yl)-23,24-dimethyl-21,22-diaza-23,24-diazoniahexacyclo[9.9.2.13,6.113,16.08,22.018,21]tetracosa-1,3(24),4,6,8,10,12,14,16(23),17,19-undecaene.
What is the SMILES notation for 2,7,12,17-tetrakis(1-ethyl-3-methylimidazol-3-ium-2-yl)-23,24-dimethyl-21,22-diaza-23,24-diazoniahexacyclo[9.9.2.13,6.113,16.08,22.018,21]tetracosa-1,3(24),4,6,8,10,12,14,16(23),17,19-undecaene?
The canonical SMILES for 2,7,12,17-tetrakis(1-ethyl-3-methylimidazol-3-ium-2-yl)-23,24-dimethyl-21,22-diaza-23,24-diazoniahexacyclo[9.9.2.13,6.113,16.08,22.018,21]tetracosa-1,3(24),4,6,8,10,12,14,16(23),17,19-undecaene is CCn1cc[n+](C)c1-c1c2[n+](C)c(c(-c3n(CC)cc[n+]3C)c3ccc4c(-c5n(CC)cc[n+]5C)c5[n+](C)c(c(-c6n(CC)cc[n+]6C)c6ccc1n6n34)C=C5)C=C2.
What is the InChIKey of 2,7,12,17-tetrakis(1-ethyl-3-methylimidazol-3-ium-2-yl)-23,24-dimethyl-21,22-diaza-23,24-diazoniahexacyclo[9.9.2.13,6.113,16.08,22.018,21]tetracosa-1,3(24),4,6,8,10,12,14,16(23),17,19-undecaene?
The InChIKey is DXIGRAVKIGDNTI-QPJYQPFYSA-N. The full InChI is InChI=1S/C46H54N12/c1-11-53-27-23-47(5)43(53)39-31-15-16-32(51(31)9)40(44-48(6)24-28-54(44)12-2)37-21-22-38-42(46-50(8)26-30-56(46)14-4)34-18-17-33(52(34)10)41(45-49(7)25-29-55(45)13-3)36-20-19-35(39)57(36)58(37)38/h15-30H,11-14H2,1-10H3/q+6/b39-31-,39-35+,40-32-,40-37+,41-33+,41-36+,42-34+,42-38+.
What are the key properties of 2,7,12,17-tetrakis(1-ethyl-3-methylimidazol-3-ium-2-yl)-23,24-dimethyl-21,22-diaza-23,24-diazoniahexacyclo[9.9.2.13,6.113,16.08,22.018,21]tetracosa-1,3(24),4,6,8,10,12,14,16(23),17,19-undecaene?
2,7,12,17-tetrakis(1-ethyl-3-methylimidazol-3-ium-2-yl)-23,24-dimethyl-21,22-diaza-23,24-diazoniahexacyclo[9.9.2.13,6.113,16.08,22.018,21]tetracosa-1,3(24),4,6,8,10,12,14,16(23),17,19-undecaene has a molecular weight of 775.02 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12,17-tetrakis(1-ethyl-3-methylimidazol-3-ium-2-yl)-23,24-dimethyl-21,22-diaza-23,24-diazoniahexacyclo[9.9.2.13,6.113,16.08,22.018,21]tetracosa-1,3(24),4,6,8,10,12,14,16(23),17,19-undecaene is sourced from PubChem (CID 91205013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).