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

C52H80N4O2 — CID 146341524

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

6-(6-aminohexylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(6-aminohexylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 146341524) has the molecular formula C52H80N4O2 and a molecular weight of 793.24 g/mol. Its IUPAC name is 6-(6-aminohexylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(6-aminohexylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 6-(6-aminohexylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(6-aminohexylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
• PubChem CID: 146341524
• Molecular Formula: C52H80N4O2
• Molecular Weight: 793.24 g/mol
• Exact Mass: 792.63
• IUPAC Name: 6-(6-aminohexylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(6-aminohexylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
• 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(NCCCCCCN)CC2(C)C)C(C)(C)CC(NCCCCCCN)C1=O
• InChI: InChI=1S/C52H80N4O2/c1-39(25-21-27-41(3)29-31-45-43(5)49(57)47(37-51(45,7)8)55-35-19-13-11-17-33-53)23-15-16-24-40(2)26-22-28-42(4)30-32-46-44(6)50(58)48(38-52(46,9)10)56-36-20-14-12-18-34-54/h15-16,21-32,47-48,55-56H,11-14,17-20,33-38,53-54H2,1-10H3/b16-15+,25-21+,26-22+,31-29+,32-30+,39-23+,40-24+,41-27+,42-28+
• InChIKey: FSVKRSQEIBRKME-NEKQPAHJSA-N
• XLogP: 11.14
• TPSA: 110.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.24
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 6-(6-aminohexylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(6-aminohexylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 146341524) is 6-(6-aminohexylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(6-aminohexylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one.

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

The canonical SMILES for 6-(6-aminohexylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(6-aminohexylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one 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(NCCCCCCN)CC2(C)C)C(C)(C)CC(NCCCCCCN)C1=O.

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

The InChIKey is FSVKRSQEIBRKME-NEKQPAHJSA-N. The full InChI is InChI=1S/C52H80N4O2/c1-39(25-21-27-41(3)29-31-45-43(5)49(57)47(37-51(45,7)8)55-35-19-13-11-17-33-53)23-15-16-24-40(2)26-22-28-42(4)30-32-46-44(6)50(58)48(38-52(46,9)10)56-36-20-14-12-18-34-54/h15-16,21-32,47-48,55-56H,11-14,17-20,33-38,53-54H2,1-10H3/b16-15+,25-21+,26-22+,31-29+,32-30+,39-23+,40-24+,41-27+,42-28+.

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

6-(6-aminohexylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(6-aminohexylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 793.24 g/mol, XLogP of 11.14, 24 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-aminohexylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(6-aminohexylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 146341524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).