2,7,12,17-tetrakis[1-[(4-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene

C73H62N8O8S4+4 — CID 58836624

IUPAC2,7,12,17-tetrakis[1-[(4-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene
SMILESCS(=O)(=O)c1ccc(C[n+]2ccccc2/C2=C3\C=CC(=N3)/C(c3cccc[n+]3Cc3ccc(S(C)(=O)=O)cc3)=c3/cc/c4n3Cn3c2ccc3/C(c2cccc[n+]2Cc2ccc(S(C)(=O)=O)cc2)=C2/C=CC(=N2)/C=4c2cccc[n+]2Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C73H62N8O8S4/c1-90(82,83)54-25-17-50(18-26-54)45-76-41-9-5-13-62(76)70-58-33-34-59(74-58)71(63-14-6-10-42-77(63)46-51-19-27-55(28-20-51)91(2,84)85)68-39-40-69-73(65-16-8-12-44-79(65)48-53-23-31-57(32-24-53)93(4,88)89)61-36-35-60(75-61)72(67-38-37-66(70)80(67)49-81(68)69)64-15-7-11-43-78(64)47-52-21-29-56(30-22-52)92(3,86)87/h5-44H,45-49H2,1-4H3/q+4/b70-58-,70-66+,71-59-,71-68+,72-60-,72-67+,73-61-,73-69+
InChIKeyIMKVPUQPCDCHAH-PLSHUDQESA-N
MW1307.61 g/mol
LogP6.72
Rot. Bonds16

About 2,7,12,17-tetrakis[1-[(4-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene

2,7,12,17-tetrakis[1-[(4-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene (PubChem CID 58836624) has the molecular formula C73H62N8O8S4+4 and a molecular weight of 1307.61 g/mol. Its IUPAC name is 2,7,12,17-tetrakis[1-[(4-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene.

Molecular Properties

Compound Name2,7,12,17-tetrakis[1-[(4-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene
PubChem CID58836624
Molecular FormulaC73H62N8O8S4+4
Molecular Weight1307.61 g/mol
Exact Mass1306.36
IUPAC Name2,7,12,17-tetrakis[1-[(4-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene
SMILESCS(=O)(=O)c1ccc(C[n+]2ccccc2/C2=C3\C=CC(=N3)/C(c3cccc[n+]3Cc3ccc(S(C)(=O)=O)cc3)=c3/cc/c4n3Cn3c2ccc3/C(c2cccc[n+]2Cc2ccc(S(C)(=O)=O)cc2)=C2/C=CC(=N2)/C=4c2cccc[n+]2Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C73H62N8O8S4/c1-90(82,83)54-25-17-50(18-26-54)45-76-41-9-5-13-62(76)70-58-33-34-59(74-58)71(63-14-6-10-42-77(63)46-51-19-27-55(28-20-51)91(2,84)85)68-39-40-69-73(65-16-8-12-44-79(65)48-53-23-31-57(32-24-53)93(4,88)89)61-36-35-60(75-61)72(67-38-37-66(70)80(67)49-81(68)69)64-15-7-11-43-78(64)47-52-21-29-56(30-22-52)92(3,86)87/h5-44H,45-49H2,1-4H3/q+4/b70-58-,70-66+,71-59-,71-68+,72-60-,72-67+,73-61-,73-69+
InChIKeyIMKVPUQPCDCHAH-PLSHUDQESA-N
XLogP6.72
TPSA186.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001307.61
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2,7,12,17-tetrakis[1-[(4-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7,12,17-tetrakis[1-[(4-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene?
The IUPAC name of 2,7,12,17-tetrakis[1-[(4-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene (CID 58836624) is 2,7,12,17-tetrakis[1-[(4-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene.
What is the SMILES notation for 2,7,12,17-tetrakis[1-[(4-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene?
The canonical SMILES for 2,7,12,17-tetrakis[1-[(4-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene is CS(=O)(=O)c1ccc(C[n+]2ccccc2/C2=C3\C=CC(=N3)/C(c3cccc[n+]3Cc3ccc(S(C)(=O)=O)cc3)=c3/cc/c4n3Cn3c2ccc3/C(c2cccc[n+]2Cc2ccc(S(C)(=O)=O)cc2)=C2/C=CC(=N2)/C=4c2cccc[n+]2Cc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 2,7,12,17-tetrakis[1-[(4-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene?
The InChIKey is IMKVPUQPCDCHAH-PLSHUDQESA-N. The full InChI is InChI=1S/C73H62N8O8S4/c1-90(82,83)54-25-17-50(18-26-54)45-76-41-9-5-13-62(76)70-58-33-34-59(74-58)71(63-14-6-10-42-77(63)46-51-19-27-55(28-20-51)91(2,84)85)68-39-40-69-73(65-16-8-12-44-79(65)48-53-23-31-57(32-24-53)93(4,88)89)61-36-35-60(75-61)72(67-38-37-66(70)80(67)49-81(68)69)64-15-7-11-43-78(64)47-52-21-29-56(30-22-52)92(3,86)87/h5-44H,45-49H2,1-4H3/q+4/b70-58-,70-66+,71-59-,71-68+,72-60-,72-67+,73-61-,73-69+.
What are the key properties of 2,7,12,17-tetrakis[1-[(4-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene?
2,7,12,17-tetrakis[1-[(4-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene has a molecular weight of 1307.61 g/mol, XLogP of 6.72, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12,17-tetrakis[1-[(4-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene is sourced from PubChem (CID 58836624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).