[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2,6-diaminohexanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2,6-diaminohexanoate

C52H78N4O5 — CID 25096454

About [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2,6-diaminohexanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2,6-diaminohexanoate

[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2,6-diaminohexanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2,6-diaminohexanoate (PubChem CID 25096454) has the molecular formula C52H78N4O5 and a molecular weight of 839.22 g/mol. Its IUPAC name is [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2,6-diaminohexanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2,6-diaminohexanoate.

Molecular Properties

• Compound Name: [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2,6-diaminohexanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2,6-diaminohexanoate
• PubChem CID: 25096454
• Molecular Formula: C52H78N4O5
• Molecular Weight: 839.22 g/mol
• Exact Mass: 838.60
• IUPAC Name: [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2,6-diaminohexanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2,6-diaminohexanoate
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OC(=O)C(N)CCCCN)CC2(C)C)C(C)(C)CC(OC(=O)C(N)CCCCN)C1
• InChI: InChI=1S/C52H78N4O5/c1-36(21-17-23-38(3)27-29-43-40(5)33-42(34-51(43,7)8)60-49(58)45(55)25-13-15-31-53)19-11-12-20-37(2)22-18-24-39(4)28-30-44-41(6)48(57)47(35-52(44,9)10)61-50(59)46(56)26-14-16-32-54/h11-12,17-24,27-30,42,45-47H,13-16,25-26,31-35,53-56H2,1-10H3/b12-11+,21-17+,22-18+,29-27+,30-28+,36-19+,37-20+,38-23+,39-24+
• InChIKey: ZKPANHPENLUFRQ-TVGFYVDOSA-N
• XLogP: 9.74
• TPSA: 173.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.22
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2,6-diaminohexanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2,6-diaminohexanoate?

The IUPAC name of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2,6-diaminohexanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2,6-diaminohexanoate (CID 25096454) is [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2,6-diaminohexanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2,6-diaminohexanoate.

What is the SMILES notation for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2,6-diaminohexanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2,6-diaminohexanoate?

The canonical SMILES for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2,6-diaminohexanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2,6-diaminohexanoate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OC(=O)C(N)CCCCN)CC2(C)C)C(C)(C)CC(OC(=O)C(N)CCCCN)C1.

What is the InChIKey of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2,6-diaminohexanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2,6-diaminohexanoate?

The InChIKey is ZKPANHPENLUFRQ-TVGFYVDOSA-N. The full InChI is InChI=1S/C52H78N4O5/c1-36(21-17-23-38(3)27-29-43-40(5)33-42(34-51(43,7)8)60-49(58)45(55)25-13-15-31-53)19-11-12-20-37(2)22-18-24-39(4)28-30-44-41(6)48(57)47(35-52(44,9)10)61-50(59)46(56)26-14-16-32-54/h11-12,17-24,27-30,42,45-47H,13-16,25-26,31-35,53-56H2,1-10H3/b12-11+,21-17+,22-18+,29-27+,30-28+,36-19+,37-20+,38-23+,39-24+.

What are the key properties of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2,6-diaminohexanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2,6-diaminohexanoate?

[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2,6-diaminohexanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2,6-diaminohexanoate has a molecular weight of 839.22 g/mol, XLogP of 9.74, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2,6-diaminohexanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2,6-diaminohexanoate is sourced from PubChem (CID 25096454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).