8-(1-methylpyridin-1-ium-3-yl)oxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene

C38H24N9O+ — CID 15979652

About 8-(1-methylpyridin-1-ium-3-yl)oxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene

8-(1-methylpyridin-1-ium-3-yl)oxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 15979652) has the molecular formula C38H24N9O+ and a molecular weight of 622.67 g/mol. Its IUPAC name is 8-(1-methylpyridin-1-ium-3-yl)oxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

• Compound Name: 8-(1-methylpyridin-1-ium-3-yl)oxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene
• PubChem CID: 15979652
• Molecular Formula: C38H24N9O+
• Molecular Weight: 622.67 g/mol
• Exact Mass: 622.21
• IUPAC Name: 8-(1-methylpyridin-1-ium-3-yl)oxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene
• SMILES: C[n+]1cccc(Oc2cccc3c4nc5nc(nc6nc(nc7[nH]c(nc([nH]4)c23)c2ccccc72)-c2ccccc2-6)-c2ccccc2-5)c1
• InChI: InChI=1S/C38H24N9O/c1-47-19-9-10-21(20-47)48-29-18-8-17-28-30(29)38-45-36-27-16-7-6-15-26(27)34(43-36)41-32-23-12-3-2-11-22(23)31(39-32)40-33-24-13-4-5-14-25(24)35(42-33)44-37(28)46-38/h2-20H,1H3,(H2,39,40,41,42,43,44,45,46)/q+1
• InChIKey: KNWDHKWLRCQIDJ-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 122.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.67
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(1-methylpyridin-1-ium-3-yl)oxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene?

The IUPAC name of 8-(1-methylpyridin-1-ium-3-yl)oxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene (CID 15979652) is 8-(1-methylpyridin-1-ium-3-yl)oxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene.

What is the SMILES notation for 8-(1-methylpyridin-1-ium-3-yl)oxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene?

The canonical SMILES for 8-(1-methylpyridin-1-ium-3-yl)oxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene is C[n+]1cccc(Oc2cccc3c4nc5nc(nc6nc(nc7[nH]c(nc([nH]4)c23)c2ccccc72)-c2ccccc2-6)-c2ccccc2-5)c1.

What is the InChIKey of 8-(1-methylpyridin-1-ium-3-yl)oxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene?

The InChIKey is KNWDHKWLRCQIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N9O/c1-47-19-9-10-21(20-47)48-29-18-8-17-28-30(29)38-45-36-27-16-7-6-15-26(27)34(43-36)41-32-23-12-3-2-11-22(23)31(39-32)40-33-24-13-4-5-14-25(24)35(42-33)44-37(28)46-38/h2-20H,1H3,(H2,39,40,41,42,43,44,45,46)/q+1.

What are the key properties of 8-(1-methylpyridin-1-ium-3-yl)oxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene?

8-(1-methylpyridin-1-ium-3-yl)oxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 622.67 g/mol, XLogP of 7.49, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1-methylpyridin-1-ium-3-yl)oxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 15979652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).