[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[10,14,19-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,15,20-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

C68H84N13O8+5 — CID 126612727

IUPAC[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[10,14,19-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,15,20-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
SMILESCc1c(CCC(=O)OCc2cc[n+](CCN)cc2)c2n3c1Cc1c(C)c(CCC(=O)OCc4cc[n+](CCN)cc4)c4n1[N+]31n3c(c(C)c(CCC(=O)OCc5cc[n+](CCN)cc5)c3Cc3c(C)c(CCC(=O)OCc5cc[n+](CCN)cc5)c(n31)C4)C2
InChIInChI=1S/C68H84N13O8/c1-45-53(5-9-65(82)86-41-49-13-25-73(26-14-49)33-21-69)61-38-59-47(3)54(6-10-66(83)87-42-50-15-27-74(28-16-50)34-22-70)62-39-60-48(4)56(8-12-68(85)89-44-52-19-31-76(32-20-52)36-24-72)64-40-63-55(7-11-67(84)88-43-51-17-29-75(30-18-51)35-23-71)46(2)58-37-57(45)77(61)81(78(58)63,79(59)62)80(60)64/h13-20,25-32H,5-12,21-24,33-44,69-72H2,1-4H3/q+5
InChIKeyJCQVRJLNEULYOC-UHFFFAOYSA-N
MW1211.50 g/mol
LogP3.26
Rot. Bonds28

About [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[10,14,19-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,15,20-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-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[10,14,19-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,15,20-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 126612727) has the molecular formula C68H84N13O8+5 and a molecular weight of 1211.50 g/mol. Its IUPAC name is [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[10,14,19-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,15,20-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-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[10,14,19-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,15,20-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 CID126612727
Molecular FormulaC68H84N13O8+5
Molecular Weight1211.50 g/mol
Exact Mass1210.65
IUPAC Name[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[10,14,19-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,15,20-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
SMILESCc1c(CCC(=O)OCc2cc[n+](CCN)cc2)c2n3c1Cc1c(C)c(CCC(=O)OCc4cc[n+](CCN)cc4)c4n1[N+]31n3c(c(C)c(CCC(=O)OCc5cc[n+](CCN)cc5)c3Cc3c(C)c(CCC(=O)OCc5cc[n+](CCN)cc5)c(n31)C4)C2
InChIInChI=1S/C68H84N13O8/c1-45-53(5-9-65(82)86-41-49-13-25-73(26-14-49)33-21-69)61-38-59-47(3)54(6-10-66(83)87-42-50-15-27-74(28-16-50)34-22-70)62-39-60-48(4)56(8-12-68(85)89-44-52-19-31-76(32-20-52)36-24-72)64-40-63-55(7-11-67(84)88-43-51-17-29-75(30-18-51)35-23-71)46(2)58-37-57(45)77(61)81(78(58)63,79(59)62)80(60)64/h13-20,25-32H,5-12,21-24,33-44,69-72H2,1-4H3/q+5
InChIKeyJCQVRJLNEULYOC-UHFFFAOYSA-N
XLogP3.26
TPSA244.52 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001211.50
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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'}

Analyze [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[10,14,19-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,15,20-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[10,14,19-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,15,20-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-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[10,14,19-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,15,20-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 126612727) is [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[10,14,19-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,15,20-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-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[10,14,19-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,15,20-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-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[10,14,19-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,15,20-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(CCC(=O)OCc2cc[n+](CCN)cc2)c2n3c1Cc1c(C)c(CCC(=O)OCc4cc[n+](CCN)cc4)c4n1[N+]31n3c(c(C)c(CCC(=O)OCc5cc[n+](CCN)cc5)c3Cc3c(C)c(CCC(=O)OCc5cc[n+](CCN)cc5)c(n31)C4)C2.
What is the InChIKey of [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[10,14,19-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,15,20-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 JCQVRJLNEULYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H84N13O8/c1-45-53(5-9-65(82)86-41-49-13-25-73(26-14-49)33-21-69)61-38-59-47(3)54(6-10-66(83)87-42-50-15-27-74(28-16-50)34-22-70)62-39-60-48(4)56(8-12-68(85)89-44-52-19-31-76(32-20-52)36-24-72)64-40-63-55(7-11-67(84)88-43-51-17-29-75(30-18-51)35-23-71)46(2)58-37-57(45)77(61)81(78(58)63,79(59)62)80(60)64/h13-20,25-32H,5-12,21-24,33-44,69-72H2,1-4H3/q+5.
What are the key properties of [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[10,14,19-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,15,20-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-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[10,14,19-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,15,20-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 1211.50 g/mol, XLogP of 3.26, 28 rotatable bonds, 4 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-[10,14,19-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,9,15,20-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 126612727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).