2-[10-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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)oxy]decyl]isoindole-1,3-dione

C55H69N5O6 — CID 11593167

About 2-[10-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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)oxy]decyl]isoindole-1,3-dione

2-[10-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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)oxy]decyl]isoindole-1,3-dione (PubChem CID 11593167) has the molecular formula C55H69N5O6 and a molecular weight of 896.19 g/mol. Its IUPAC name is 2-[10-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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)oxy]decyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[10-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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)oxy]decyl]isoindole-1,3-dione
• PubChem CID: 11593167
• Molecular Formula: C55H69N5O6
• Molecular Weight: 896.19 g/mol
• Exact Mass: 895.52
• IUPAC Name: 2-[10-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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)oxy]decyl]isoindole-1,3-dione
• SMILES: CCCOc1c2cc(N)cc1Cc1cc(N)cc(c1OCCC)Cc1cc(N)cc(c1OCCCCCCCCCCN1C(=O)c3ccccc3C1=O)Cc1cc(N)cc(c1OCCC)C2
• InChI: InChI=1S/C55H69N5O6/c1-4-20-63-50-36-24-38-30-45(57)32-40(51(38)64-21-5-2)26-42-34-47(59)35-43(27-41-33-46(58)31-39(52(41)65-22-6-3)25-37(50)29-44(56)28-36)53(42)66-23-16-12-10-8-7-9-11-15-19-60-54(61)48-17-13-14-18-49(48)55(60)62/h13-14,17-18,28-35H,4-12,15-16,19-27,56-59H2,1-3H3
• InChIKey: TYYORUXFFCVYJO-UHFFFAOYSA-N
• XLogP: 10.85
• TPSA: 178.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.19
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[10-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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)oxy]decyl]isoindole-1,3-dione?

The IUPAC name of 2-[10-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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)oxy]decyl]isoindole-1,3-dione (CID 11593167) is 2-[10-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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)oxy]decyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[10-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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)oxy]decyl]isoindole-1,3-dione?

The canonical SMILES for 2-[10-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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)oxy]decyl]isoindole-1,3-dione is CCCOc1c2cc(N)cc1Cc1cc(N)cc(c1OCCC)Cc1cc(N)cc(c1OCCCCCCCCCCN1C(=O)c3ccccc3C1=O)Cc1cc(N)cc(c1OCCC)C2.

What is the InChIKey of 2-[10-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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)oxy]decyl]isoindole-1,3-dione?

The InChIKey is TYYORUXFFCVYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H69N5O6/c1-4-20-63-50-36-24-38-30-45(57)32-40(51(38)64-21-5-2)26-42-34-47(59)35-43(27-41-33-46(58)31-39(52(41)65-22-6-3)25-37(50)29-44(56)28-36)53(42)66-23-16-12-10-8-7-9-11-15-19-60-54(61)48-17-13-14-18-49(48)55(60)62/h13-14,17-18,28-35H,4-12,15-16,19-27,56-59H2,1-3H3.

What are the key properties of 2-[10-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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)oxy]decyl]isoindole-1,3-dione?

2-[10-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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)oxy]decyl]isoindole-1,3-dione has a molecular weight of 896.19 g/mol, XLogP of 10.85, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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)oxy]decyl]isoindole-1,3-dione is sourced from PubChem (CID 11593167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).