2,7,12,17-tetrakis(1-methylpyridin-1-ium-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene

C44H37N7S+4 — CID 10123548

IUPAC2,7,12,17-tetrakis(1-methylpyridin-1-ium-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
SMILESC[n+]1cccc(-c2c3nc(c(-c4ccc[n+](C)c4)c4ccc(s4)c(-c4ccc[n+](C)c4)c4nc(c(-c5ccc[n+](C)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C44H37N7S/c1-48-21-5-9-29(25-48)41-33-13-14-34(45-33)42(30-10-6-22-49(2)26-30)36-16-18-38(47-36)44(32-12-8-24-51(4)28-32)40-20-19-39(52-40)43(37-17-15-35(41)46-37)31-11-7-23-50(3)27-31/h5-28,45H,1-4H3/q+4/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-
InChIKeyZKLLJYYMDUXHES-JAAFTSFNSA-N
MW695.90 g/mol
LogP7.36
Rot. Bonds4

About 2,7,12,17-tetrakis(1-methylpyridin-1-ium-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene

2,7,12,17-tetrakis(1-methylpyridin-1-ium-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene (PubChem CID 10123548) has the molecular formula C44H37N7S+4 and a molecular weight of 695.90 g/mol. Its IUPAC name is 2,7,12,17-tetrakis(1-methylpyridin-1-ium-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene.

Molecular Properties

Compound Name2,7,12,17-tetrakis(1-methylpyridin-1-ium-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
PubChem CID10123548
Molecular FormulaC44H37N7S+4
Molecular Weight695.90 g/mol
Exact Mass695.28
IUPAC Name2,7,12,17-tetrakis(1-methylpyridin-1-ium-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
SMILESC[n+]1cccc(-c2c3nc(c(-c4ccc[n+](C)c4)c4ccc(s4)c(-c4ccc[n+](C)c4)c4nc(c(-c5ccc[n+](C)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C44H37N7S/c1-48-21-5-9-29(25-48)41-33-13-14-34(45-33)42(30-10-6-22-49(2)26-30)36-16-18-38(47-36)44(32-12-8-24-51(4)28-32)40-20-19-39(52-40)43(37-17-15-35(41)46-37)31-11-7-23-50(3)27-31/h5-28,45H,1-4H3/q+4/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-
InChIKeyZKLLJYYMDUXHES-JAAFTSFNSA-N
XLogP7.36
TPSA57.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.90
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,7,12,17-tetrakis(1-methylpyridin-1-ium-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene with MolForge

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Related Compounds

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CID 14844702
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CID 155526145
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5,10,15-Tris(1-methylpyridin-1-ium-4-yl)-20-(1-tetradecylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide
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Frequently Asked Questions

What is the IUPAC name of 2,7,12,17-tetrakis(1-methylpyridin-1-ium-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
The IUPAC name of 2,7,12,17-tetrakis(1-methylpyridin-1-ium-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene (CID 10123548) is 2,7,12,17-tetrakis(1-methylpyridin-1-ium-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene.
What is the SMILES notation for 2,7,12,17-tetrakis(1-methylpyridin-1-ium-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
The canonical SMILES for 2,7,12,17-tetrakis(1-methylpyridin-1-ium-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene is C[n+]1cccc(-c2c3nc(c(-c4ccc[n+](C)c4)c4ccc(s4)c(-c4ccc[n+](C)c4)c4nc(c(-c5ccc[n+](C)c5)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 2,7,12,17-tetrakis(1-methylpyridin-1-ium-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
The InChIKey is ZKLLJYYMDUXHES-JAAFTSFNSA-N. The full InChI is InChI=1S/C44H37N7S/c1-48-21-5-9-29(25-48)41-33-13-14-34(45-33)42(30-10-6-22-49(2)26-30)36-16-18-38(47-36)44(32-12-8-24-51(4)28-32)40-20-19-39(52-40)43(37-17-15-35(41)46-37)31-11-7-23-50(3)27-31/h5-28,45H,1-4H3/q+4/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-.
What are the key properties of 2,7,12,17-tetrakis(1-methylpyridin-1-ium-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
2,7,12,17-tetrakis(1-methylpyridin-1-ium-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene has a molecular weight of 695.90 g/mol, XLogP of 7.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12,17-tetrakis(1-methylpyridin-1-ium-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene is sourced from PubChem (CID 10123548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).