43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene

C62H60N6O8+2 — CID 135540887

IUPAC43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene
SMILESC[n+]1ccc(-c2c3nc(c4c5ccc([nH]5)c(-c5cc[n+](C)cc5)c5nc(c(c6ccc2[nH]6)-c2ccccc2OCCOCCOCCOc2ccc(cc2)OCCOCCOCCOc2ccccc2-4)C=C5)C=C3)cc1
InChIInChI=1S/C62H59N6O8/c1-67-27-23-43(24-28-67)59-49-15-19-53(63-49)61-47-7-3-5-9-57(47)75-41-37-71-33-31-69-35-39-73-45-11-13-46(14-12-45)74-40-36-70-32-34-72-38-42-76-58-10-6-4-8-48(58)62(54-20-16-50(59)64-54)56-22-18-52(66-56)60(51-17-21-55(61)65-51)44-25-29-68(2)30-26-44/h3-30H,31-42H2,1-2H3,(H,63,64,65,66)/q+1/p+1/b59-49-,59-50-,60-51-,60-52-,61-53-,61-55+,62-54-,62-56+
InChIKeyJFSYQZWTRLSQPR-KXHNUYAFSA-O
MW1017.20 g/mol
LogP10.27
Rot. Bonds2

About 43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene

43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene (PubChem CID 135540887) has the molecular formula C62H60N6O8+2 and a molecular weight of 1017.20 g/mol. Its IUPAC name is 43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene.

Molecular Properties

Compound Name43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene
PubChem CID135540887
Molecular FormulaC62H60N6O8+2
Molecular Weight1017.20 g/mol
Exact Mass1016.45
IUPAC Name43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene
SMILESC[n+]1ccc(-c2c3nc(c4c5ccc([nH]5)c(-c5cc[n+](C)cc5)c5nc(c(c6ccc2[nH]6)-c2ccccc2OCCOCCOCCOc2ccc(cc2)OCCOCCOCCOc2ccccc2-4)C=C5)C=C3)cc1
InChIInChI=1S/C62H59N6O8/c1-67-27-23-43(24-28-67)59-49-15-19-53(63-49)61-47-7-3-5-9-57(47)75-41-37-71-33-31-69-35-39-73-45-11-13-46(14-12-45)74-40-36-70-32-34-72-38-42-76-58-10-6-4-8-48(58)62(54-20-16-50(59)64-54)56-22-18-52(66-56)60(51-17-21-55(61)65-51)44-25-29-68(2)30-26-44/h3-30H,31-42H2,1-2H3,(H,63,64,65,66)/q+1/p+1/b59-49-,59-50-,60-51-,60-52-,61-53-,61-55+,62-54-,62-56+
InChIKeyJFSYQZWTRLSQPR-KXHNUYAFSA-O
XLogP10.27
TPSA138.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.20
LogP ≤ 510.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene?
The IUPAC name of 43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene (CID 135540887) is 43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene.
What is the SMILES notation for 43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene?
The canonical SMILES for 43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene is C[n+]1ccc(-c2c3nc(c4c5ccc([nH]5)c(-c5cc[n+](C)cc5)c5nc(c(c6ccc2[nH]6)-c2ccccc2OCCOCCOCCOc2ccc(cc2)OCCOCCOCCOc2ccccc2-4)C=C5)C=C3)cc1.
What is the InChIKey of 43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene?
The InChIKey is JFSYQZWTRLSQPR-KXHNUYAFSA-O. The full InChI is InChI=1S/C62H59N6O8/c1-67-27-23-43(24-28-67)59-49-15-19-53(63-49)61-47-7-3-5-9-57(47)75-41-37-71-33-31-69-35-39-73-45-11-13-46(14-12-45)74-40-36-70-32-34-72-38-42-76-58-10-6-4-8-48(58)62(54-20-16-50(59)64-54)56-22-18-52(66-56)60(51-17-21-55(61)65-51)44-25-29-68(2)30-26-44/h3-30H,31-42H2,1-2H3,(H,63,64,65,66)/q+1/p+1/b59-49-,59-50-,60-51-,60-52-,61-53-,61-55+,62-54-,62-56+.
What are the key properties of 43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene?
43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene has a molecular weight of 1017.20 g/mol, XLogP of 10.27, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene is sourced from PubChem (CID 135540887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).