5-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

C40H34N9O+ — CID 135511395

About 5-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

5-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 135511395) has the molecular formula C40H34N9O+ and a molecular weight of 656.77 g/mol. Its IUPAC name is 5-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

• Compound Name: 5-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• PubChem CID: 135511395
• Molecular Formula: C40H34N9O+
• Molecular Weight: 656.77 g/mol
• Exact Mass: 656.29
• IUPAC Name: 5-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• SMILES: C[N+]1(CCOc2cccc3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c23)-c2ccccc2-7)c2ccccc62)-c2ccccc2-5)CCCCC1
• InChI: InChI=1S/C40H34N9O/c1-49(20-9-2-10-21-49)22-23-50-31-19-11-18-30-32(31)40-47-38-29-17-8-7-16-28(29)36(45-38)43-34-25-13-4-3-12-24(25)33(41-34)42-35-26-14-5-6-15-27(26)37(44-35)46-39(30)48-40/h3-8,11-19H,2,9-10,20-23H2,1H3,(H2,41,42,43,44,45,46,47,48)/q+1
• InChIKey: CDTDHPITCYIUGB-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.77
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The IUPAC name of 5-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 135511395) is 5-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

What is the SMILES notation for 5-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The canonical SMILES for 5-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is C[N+]1(CCOc2cccc3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c23)-c2ccccc2-7)c2ccccc62)-c2ccccc2-5)CCCCC1.

What is the InChIKey of 5-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The InChIKey is CDTDHPITCYIUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N9O/c1-49(20-9-2-10-21-49)22-23-50-31-19-11-18-30-32(31)40-47-38-29-17-8-7-16-28(29)36(45-38)43-34-25-13-4-3-12-24(25)33(41-34)42-35-26-14-5-6-15-27(26)37(44-35)46-39(30)48-40/h3-8,11-19H,2,9-10,20-23H2,1H3,(H2,41,42,43,44,45,46,47,48)/q+1.

What are the key properties of 5-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

5-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 656.77 g/mol, XLogP of 7.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 135511395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).