2,7,12-tris(1,3-dimethylimidazol-1-ium-4-yl)-17-(3-methyl-1H-imidazol-3-ium-5-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

C41H42N10+4 — CID 140592584

IUPAC2,7,12-tris(1,3-dimethylimidazol-1-ium-4-yl)-17-(3-methyl-1H-imidazol-3-ium-5-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
SMILESCn1c[n+](C)cc1/C1=C2\C=C/C(=C(\c3c[n+](C)c[nH]3)C3=N/C(=C(/c4c[n+](C)cn4C)C4=CC=C(C4)/C(c4c[n+](C)cn4C)=C4/C=CC1=N4)C=C3)C2
InChIInChI=1S/C41H41N10/c1-45-18-34(42-22-45)38-26-8-9-27(16-26)39(35-19-46(2)23-49(35)5)32-14-15-33(44-32)41(37-21-48(4)25-51(37)7)29-11-10-28(17-29)40(31-13-12-30(38)43-31)36-20-47(3)24-50(36)6/h8-15,18-25H,16-17H2,1-7H3/q+3/p+1/b38-26+,38-30+,39-27+,39-32+,40-28+,40-31+,41-29+,41-33+
InChIKeyJQLDFKLESRYOQY-BWNOZTRGSA-O
MW674.86 g/mol
LogP3.61
Rot. Bonds4

About 2,7,12-tris(1,3-dimethylimidazol-1-ium-4-yl)-17-(3-methyl-1H-imidazol-3-ium-5-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

2,7,12-tris(1,3-dimethylimidazol-1-ium-4-yl)-17-(3-methyl-1H-imidazol-3-ium-5-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene (PubChem CID 140592584) has the molecular formula C41H42N10+4 and a molecular weight of 674.86 g/mol. Its IUPAC name is 2,7,12-tris(1,3-dimethylimidazol-1-ium-4-yl)-17-(3-methyl-1H-imidazol-3-ium-5-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene.

Molecular Properties

Compound Name2,7,12-tris(1,3-dimethylimidazol-1-ium-4-yl)-17-(3-methyl-1H-imidazol-3-ium-5-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
PubChem CID140592584
Molecular FormulaC41H42N10+4
Molecular Weight674.86 g/mol
Exact Mass674.36
IUPAC Name2,7,12-tris(1,3-dimethylimidazol-1-ium-4-yl)-17-(3-methyl-1H-imidazol-3-ium-5-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
SMILESCn1c[n+](C)cc1/C1=C2\C=C/C(=C(\c3c[n+](C)c[nH]3)C3=N/C(=C(/c4c[n+](C)cn4C)C4=CC=C(C4)/C(c4c[n+](C)cn4C)=C4/C=CC1=N4)C=C3)C2
InChIInChI=1S/C41H41N10/c1-45-18-34(42-22-45)38-26-8-9-27(16-26)39(35-19-46(2)23-49(35)5)32-14-15-33(44-32)41(37-21-48(4)25-51(37)7)29-11-10-28(17-29)40(31-13-12-30(38)43-31)36-20-47(3)24-50(36)6/h8-15,18-25H,16-17H2,1-7H3/q+3/p+1/b38-26+,38-30+,39-27+,39-32+,40-28+,40-31+,41-29+,41-33+
InChIKeyJQLDFKLESRYOQY-BWNOZTRGSA-O
XLogP3.61
TPSA70.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.86
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,7,12-tris(1,3-dimethylimidazol-1-ium-4-yl)-17-(3-methyl-1H-imidazol-3-ium-5-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7,12-tris(1,3-dimethylimidazol-1-ium-4-yl)-17-(3-methyl-1H-imidazol-3-ium-5-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
The IUPAC name of 2,7,12-tris(1,3-dimethylimidazol-1-ium-4-yl)-17-(3-methyl-1H-imidazol-3-ium-5-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene (CID 140592584) is 2,7,12-tris(1,3-dimethylimidazol-1-ium-4-yl)-17-(3-methyl-1H-imidazol-3-ium-5-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene.
What is the SMILES notation for 2,7,12-tris(1,3-dimethylimidazol-1-ium-4-yl)-17-(3-methyl-1H-imidazol-3-ium-5-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
The canonical SMILES for 2,7,12-tris(1,3-dimethylimidazol-1-ium-4-yl)-17-(3-methyl-1H-imidazol-3-ium-5-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene is Cn1c[n+](C)cc1/C1=C2\C=C/C(=C(\c3c[n+](C)c[nH]3)C3=N/C(=C(/c4c[n+](C)cn4C)C4=CC=C(C4)/C(c4c[n+](C)cn4C)=C4/C=CC1=N4)C=C3)C2.
What is the InChIKey of 2,7,12-tris(1,3-dimethylimidazol-1-ium-4-yl)-17-(3-methyl-1H-imidazol-3-ium-5-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
The InChIKey is JQLDFKLESRYOQY-BWNOZTRGSA-O. The full InChI is InChI=1S/C41H41N10/c1-45-18-34(42-22-45)38-26-8-9-27(16-26)39(35-19-46(2)23-49(35)5)32-14-15-33(44-32)41(37-21-48(4)25-51(37)7)29-11-10-28(17-29)40(31-13-12-30(38)43-31)36-20-47(3)24-50(36)6/h8-15,18-25H,16-17H2,1-7H3/q+3/p+1/b38-26+,38-30+,39-27+,39-32+,40-28+,40-31+,41-29+,41-33+.
What are the key properties of 2,7,12-tris(1,3-dimethylimidazol-1-ium-4-yl)-17-(3-methyl-1H-imidazol-3-ium-5-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
2,7,12-tris(1,3-dimethylimidazol-1-ium-4-yl)-17-(3-methyl-1H-imidazol-3-ium-5-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene has a molecular weight of 674.86 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12-tris(1,3-dimethylimidazol-1-ium-4-yl)-17-(3-methyl-1H-imidazol-3-ium-5-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene is sourced from PubChem (CID 140592584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).