[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-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate;trihydrochloride

C52H79Cl3N4O6 — CID 169431461

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-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate;trihydrochloride

[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-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate;trihydrochloride (PubChem CID 169431461) has the molecular formula C52H79Cl3N4O6 and a molecular weight of 962.58 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-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate;trihydrochloride.

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-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate;trihydrochloride
• PubChem CID: 169431461
• Molecular Formula: C52H79Cl3N4O6
• Molecular Weight: 962.58 g/mol
• Exact Mass: 960.51
• 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-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate;trihydrochloride
• 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=O.Cl.Cl.Cl
• InChI: InChI=1S/C52H76N4O6.3ClH/c1-35(21-17-23-37(3)27-29-41-39(5)47(57)45(33-51(41,7)8)61-49(59)43(55)25-13-15-31-53)19-11-12-20-36(2)22-18-24-38(4)28-30-42-40(6)48(58)46(34-52(42,9)10)62-50(60)44(56)26-14-16-32-54;;;/h11-12,17-24,27-30,43-46H,13-16,25-26,31-34,53-56H2,1-10H3;3*1H/b12-11+,21-17+,22-18+,29-27+,30-28+,35-19+,36-20+,37-23+,38-24+
• InChIKey: ZIEJVJBUXMMJGV-DVZBXFERSA-N
• XLogP: 10.19
• TPSA: 190.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.58
LogP ≤ 5	10.19
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': '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-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate;trihydrochloride?

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-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate;trihydrochloride (CID 169431461) 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-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate;trihydrochloride.

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-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate;trihydrochloride?

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-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate;trihydrochloride 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=O.Cl.Cl.Cl.

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-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate;trihydrochloride?

The InChIKey is ZIEJVJBUXMMJGV-DVZBXFERSA-N. The full InChI is InChI=1S/C52H76N4O6.3ClH/c1-35(21-17-23-37(3)27-29-41-39(5)47(57)45(33-51(41,7)8)61-49(59)43(55)25-13-15-31-53)19-11-12-20-36(2)22-18-24-38(4)28-30-42-40(6)48(58)46(34-52(42,9)10)62-50(60)44(56)26-14-16-32-54;;;/h11-12,17-24,27-30,43-46H,13-16,25-26,31-34,53-56H2,1-10H3;3*1H/b12-11+,21-17+,22-18+,29-27+,30-28+,35-19+,36-20+,37-23+,38-24+;;;.

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-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate;trihydrochloride?

[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-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate;trihydrochloride has a molecular weight of 962.58 g/mol, XLogP of 10.19, 22 rotatable bonds, 4 hydrogen bond donors, and 10 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-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate;trihydrochloride is sourced from PubChem (CID 169431461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).