2-[4-[[26,27,28-tris[[1-(2-aminoethyl)triazol-4-yl]methoxy]-5,11,17,23-tetramethyl-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethanamine

C52H64N16O4 — CID 139251753

About 2-[4-[[26,27,28-tris[[1-(2-aminoethyl)triazol-4-yl]methoxy]-5,11,17,23-tetramethyl-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethanamine

2-[4-[[26,27,28-tris[[1-(2-aminoethyl)triazol-4-yl]methoxy]-5,11,17,23-tetramethyl-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethanamine (PubChem CID 139251753) has the molecular formula C52H64N16O4 and a molecular weight of 977.19 g/mol. Its IUPAC name is 2-[4-[[26,27,28-tris[[1-(2-aminoethyl)triazol-4-yl]methoxy]-5,11,17,23-tetramethyl-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethanamine.

Molecular Properties

• Compound Name: 2-[4-[[26,27,28-tris[[1-(2-aminoethyl)triazol-4-yl]methoxy]-5,11,17,23-tetramethyl-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethanamine
• PubChem CID: 139251753
• Molecular Formula: C52H64N16O4
• Molecular Weight: 977.19 g/mol
• Exact Mass: 976.53
• IUPAC Name: 2-[4-[[26,27,28-tris[[1-(2-aminoethyl)triazol-4-yl]methoxy]-5,11,17,23-tetramethyl-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethanamine
• SMILES: Cc1cc2c(OCc3cn(CCN)nn3)c(c1)Cc1cc(C)cc(c1OCc1cn(CCN)nn1)Cc1cc(C)cc(c1OCc1cn(CCN)nn1)Cc1cc(C)cc(c1OCc1cn(CCN)nn1)C2
• InChI: InChI=1S/C52H64N16O4/c1-33-13-37-21-39-15-34(2)17-41(50(39)70-30-46-26-66(10-6-54)62-58-46)23-43-19-36(4)20-44(52(43)72-32-48-28-68(12-8-56)64-60-48)24-42-18-35(3)16-40(51(42)71-31-47-27-67(11-7-55)63-59-47)22-38(14-33)49(37)69-29-45-25-65(9-5-53)61-57-45/h13-20,25-28H,5-12,21-24,29-32,53-56H2,1-4H3
• InChIKey: ZRTXTKQTCWKDQO-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 263.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.19
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[26,27,28-tris[[1-(2-aminoethyl)triazol-4-yl]methoxy]-5,11,17,23-tetramethyl-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethanamine?

The IUPAC name of 2-[4-[[26,27,28-tris[[1-(2-aminoethyl)triazol-4-yl]methoxy]-5,11,17,23-tetramethyl-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethanamine (CID 139251753) is 2-[4-[[26,27,28-tris[[1-(2-aminoethyl)triazol-4-yl]methoxy]-5,11,17,23-tetramethyl-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethanamine.

What is the SMILES notation for 2-[4-[[26,27,28-tris[[1-(2-aminoethyl)triazol-4-yl]methoxy]-5,11,17,23-tetramethyl-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethanamine?

The canonical SMILES for 2-[4-[[26,27,28-tris[[1-(2-aminoethyl)triazol-4-yl]methoxy]-5,11,17,23-tetramethyl-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethanamine is Cc1cc2c(OCc3cn(CCN)nn3)c(c1)Cc1cc(C)cc(c1OCc1cn(CCN)nn1)Cc1cc(C)cc(c1OCc1cn(CCN)nn1)Cc1cc(C)cc(c1OCc1cn(CCN)nn1)C2.

What is the InChIKey of 2-[4-[[26,27,28-tris[[1-(2-aminoethyl)triazol-4-yl]methoxy]-5,11,17,23-tetramethyl-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethanamine?

The InChIKey is ZRTXTKQTCWKDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64N16O4/c1-33-13-37-21-39-15-34(2)17-41(50(39)70-30-46-26-66(10-6-54)62-58-46)23-43-19-36(4)20-44(52(43)72-32-48-28-68(12-8-56)64-60-48)24-42-18-35(3)16-40(51(42)71-31-47-27-67(11-7-55)63-59-47)22-38(14-33)49(37)69-29-45-25-65(9-5-53)61-57-45/h13-20,25-28H,5-12,21-24,29-32,53-56H2,1-4H3.

What are the key properties of 2-[4-[[26,27,28-tris[[1-(2-aminoethyl)triazol-4-yl]methoxy]-5,11,17,23-tetramethyl-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethanamine?

2-[4-[[26,27,28-tris[[1-(2-aminoethyl)triazol-4-yl]methoxy]-5,11,17,23-tetramethyl-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethanamine has a molecular weight of 977.19 g/mol, XLogP of 4.11, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[26,27,28-tris[[1-(2-aminoethyl)triazol-4-yl]methoxy]-5,11,17,23-tetramethyl-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethanamine is sourced from PubChem (CID 139251753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).