[1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[10,15-bis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-20-[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,14,19-tetramethyl-2,22,23,25-tetraza-1-azoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaen-4-yl]propanoate

C70H88N13O8+5 — CID 126612719

About [1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[10,15-bis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-20-[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,14,19-tetramethyl-2,22,23,25-tetraza-1-azoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaen-4-yl]propanoate

[1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[10,15-bis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-20-[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,14,19-tetramethyl-2,22,23,25-tetraza-1-azoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaen-4-yl]propanoate (PubChem CID 126612719) has the molecular formula C70H88N13O8+5 and a molecular weight of 1239.56 g/mol. Its IUPAC name is [1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[10,15-bis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-20-[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,14,19-tetramethyl-2,22,23,25-tetraza-1-azoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaen-4-yl]propanoate.

Molecular Properties

• Compound Name: [1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[10,15-bis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-20-[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,14,19-tetramethyl-2,22,23,25-tetraza-1-azoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaen-4-yl]propanoate
• PubChem CID: 126612719
• Molecular Formula: C70H88N13O8+5
• Molecular Weight: 1239.56 g/mol
• Exact Mass: 1238.69
• IUPAC Name: [1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[10,15-bis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-20-[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,14,19-tetramethyl-2,22,23,25-tetraza-1-azoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaen-4-yl]propanoate
• SMILES: Cc1c(CC(=O)OCc2cc[n+](CCCN)cc2)c2n3c1Cc1c(C)c(CCC(=O)OCc4cc[n+](CCCN)cc4)c4n1[N+]31n3c(c(C)c(CC(=O)OCc5cc[n+](CCCN)cc5)c3Cc3c(C)c(CCC(=O)OCc5cc[n+](CCCN)cc5)c(n31)C4)C2
• InChI: InChI=1S/C70H88N13O8/c1-47-55(9-11-67(84)88-43-51-13-29-75(30-14-51)25-5-21-71)63-42-64-56(10-12-68(85)89-44-52-15-31-76(32-16-52)26-6-22-72)48(2)61-40-65-58(38-70(87)91-46-54-19-35-78(36-20-54)28-8-24-74)50(4)62-41-66-57(37-69(86)90-45-53-17-33-77(34-18-53)27-7-23-73)49(3)60-39-59(47)79(63)83(80(61)64,81(60)66)82(62)65/h13-20,29-36H,5-12,21-28,37-46,71-74H2,1-4H3/q+5
• InChIKey: FKEDAYWVBFZJDC-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 244.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1239.56
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[10,15-bis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-20-[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,14,19-tetramethyl-2,22,23,25-tetraza-1-azoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaen-4-yl]propanoate?

The IUPAC name of [1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[10,15-bis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-20-[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,14,19-tetramethyl-2,22,23,25-tetraza-1-azoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaen-4-yl]propanoate (CID 126612719) is [1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[10,15-bis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-20-[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,14,19-tetramethyl-2,22,23,25-tetraza-1-azoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaen-4-yl]propanoate.

What is the SMILES notation for [1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[10,15-bis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-20-[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,14,19-tetramethyl-2,22,23,25-tetraza-1-azoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaen-4-yl]propanoate?

The canonical SMILES for [1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[10,15-bis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-20-[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,14,19-tetramethyl-2,22,23,25-tetraza-1-azoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaen-4-yl]propanoate is Cc1c(CC(=O)OCc2cc[n+](CCCN)cc2)c2n3c1Cc1c(C)c(CCC(=O)OCc4cc[n+](CCCN)cc4)c4n1[N+]31n3c(c(C)c(CC(=O)OCc5cc[n+](CCCN)cc5)c3Cc3c(C)c(CCC(=O)OCc5cc[n+](CCCN)cc5)c(n31)C4)C2.

What is the InChIKey of [1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[10,15-bis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-20-[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,14,19-tetramethyl-2,22,23,25-tetraza-1-azoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaen-4-yl]propanoate?

The InChIKey is FKEDAYWVBFZJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H88N13O8/c1-47-55(9-11-67(84)88-43-51-13-29-75(30-14-51)25-5-21-71)63-42-64-56(10-12-68(85)89-44-52-15-31-76(32-16-52)26-6-22-72)48(2)61-40-65-58(38-70(87)91-46-54-19-35-78(36-20-54)28-8-24-74)50(4)62-41-66-57(37-69(86)90-45-53-17-33-77(34-18-53)27-7-23-73)49(3)60-39-59(47)79(63)83(80(61)64,81(60)66)82(62)65/h13-20,29-36H,5-12,21-28,37-46,71-74H2,1-4H3/q+5.

What are the key properties of [1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[10,15-bis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-20-[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,14,19-tetramethyl-2,22,23,25-tetraza-1-azoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaen-4-yl]propanoate?

[1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[10,15-bis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-20-[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,14,19-tetramethyl-2,22,23,25-tetraza-1-azoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaen-4-yl]propanoate has a molecular weight of 1239.56 g/mol, XLogP of 4.04, 30 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[10,15-bis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-20-[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,14,19-tetramethyl-2,22,23,25-tetraza-1-azoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaen-4-yl]propanoate is sourced from PubChem (CID 126612719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).