[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[5,20-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-10-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-13-imino-4,9,15,16,19,21,22-heptamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-14-yl]propanoate

C69H86N12O8+4 — CID 126612723

About [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[5,20-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-10-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-13-imino-4,9,15,16,19,21,22-heptamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-14-yl]propanoate

[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[5,20-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-10-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-13-imino-4,9,15,16,19,21,22-heptamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-14-yl]propanoate (PubChem CID 126612723) has the molecular formula C69H86N12O8+4 and a molecular weight of 1211.52 g/mol. Its IUPAC name is [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[5,20-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-10-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-13-imino-4,9,15,16,19,21,22-heptamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-14-yl]propanoate.

Molecular Properties

• Compound Name: [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[5,20-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-10-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-13-imino-4,9,15,16,19,21,22-heptamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-14-yl]propanoate
• PubChem CID: 126612723
• Molecular Formula: C69H86N12O8+4
• Molecular Weight: 1211.52 g/mol
• Exact Mass: 1210.67
• IUPAC Name: [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[5,20-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-10-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-13-imino-4,9,15,16,19,21,22-heptamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-14-yl]propanoate
• SMILES: [H]/N=c1\cc2c(CCC(=O)OCc3cc[n+](CCN)cc3)c(C)c(cc3nc(cc4c(CC(=O)OCc5cc[n+](CCN)cc5)c(C)c(cc(C)c(C)c1CCC(=O)OCc1cc[n+](CCN)cc1)n4C)C(C)=C3CC(=O)OCc1cc[n+](CCN)cc1)n2C
• InChI: InChI=1S/C69H86N12O8/c1-46-36-62-50(5)58(38-69(85)89-45-54-18-30-81(31-19-54)35-23-73)65(76(62)6)40-60-48(3)57(37-68(84)88-44-53-16-28-80(29-17-53)34-22-72)61(75-60)41-63-49(4)56(9-11-67(83)87-43-52-14-26-79(27-15-52)33-21-71)64(77(63)7)39-59(74)55(47(46)2)8-10-66(82)86-42-51-12-24-78(25-13-51)32-20-70/h12-19,24-31,36,39-41,74H,8-11,20-23,32-35,37-38,42-45,70-73H2,1-7H3/q+4/b46-36+,55-47-,60-40-,63-41+,64-39+,74-59+
• InChIKey: DUXQEVGXWSBBOP-RNRUJQGISA-N
• XLogP: 5.03
• TPSA: 271.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.52
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[5,20-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-10-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-13-imino-4,9,15,16,19,21,22-heptamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-14-yl]propanoate?

The IUPAC name of [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[5,20-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-10-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-13-imino-4,9,15,16,19,21,22-heptamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-14-yl]propanoate (CID 126612723) is [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[5,20-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-10-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-13-imino-4,9,15,16,19,21,22-heptamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-14-yl]propanoate.

What is the SMILES notation for [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[5,20-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-10-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-13-imino-4,9,15,16,19,21,22-heptamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-14-yl]propanoate?

The canonical SMILES for [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[5,20-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-10-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-13-imino-4,9,15,16,19,21,22-heptamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-14-yl]propanoate is [H]/N=c1\cc2c(CCC(=O)OCc3cc[n+](CCN)cc3)c(C)c(cc3nc(cc4c(CC(=O)OCc5cc[n+](CCN)cc5)c(C)c(cc(C)c(C)c1CCC(=O)OCc1cc[n+](CCN)cc1)n4C)C(C)=C3CC(=O)OCc1cc[n+](CCN)cc1)n2C.

What is the InChIKey of [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[5,20-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-10-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-13-imino-4,9,15,16,19,21,22-heptamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-14-yl]propanoate?

The InChIKey is DUXQEVGXWSBBOP-RNRUJQGISA-N. The full InChI is InChI=1S/C69H86N12O8/c1-46-36-62-50(5)58(38-69(85)89-45-54-18-30-81(31-19-54)35-23-73)65(76(62)6)40-60-48(3)57(37-68(84)88-44-53-16-28-80(29-17-53)34-22-72)61(75-60)41-63-49(4)56(9-11-67(83)87-43-52-14-26-79(27-15-52)33-21-71)64(77(63)7)39-59(74)55(47(46)2)8-10-66(82)86-42-51-12-24-78(25-13-51)32-20-70/h12-19,24-31,36,39-41,74H,8-11,20-23,32-35,37-38,42-45,70-73H2,1-7H3/q+4/b46-36+,55-47-,60-40-,63-41+,64-39+,74-59+.

What are the key properties of [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[5,20-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-10-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-13-imino-4,9,15,16,19,21,22-heptamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-14-yl]propanoate?

[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[5,20-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-10-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-13-imino-4,9,15,16,19,21,22-heptamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-14-yl]propanoate has a molecular weight of 1211.52 g/mol, XLogP of 5.03, 26 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[5,20-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-10-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-13-imino-4,9,15,16,19,21,22-heptamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-14-yl]propanoate is sourced from PubChem (CID 126612723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).