6-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[bis(2-aminoethyl)amino]ethylamino]-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

C52H84N8O2 — CID 146341455

About 6-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[bis(2-aminoethyl)amino]ethylamino]-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-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[bis(2-aminoethyl)amino]ethylamino]-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 146341455) has the molecular formula C52H84N8O2 and a molecular weight of 853.30 g/mol. Its IUPAC name is 6-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[bis(2-aminoethyl)amino]ethylamino]-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-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[bis(2-aminoethyl)amino]ethylamino]-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: 146341455
• Molecular Formula: C52H84N8O2
• Molecular Weight: 853.30 g/mol
• Exact Mass: 852.67
• IUPAC Name: 6-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[bis(2-aminoethyl)amino]ethylamino]-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(NCCN(CCN)CCN)CC2(C)C)C(C)(C)CC(NCCN(CCN)CCN)C1=O
• InChI: InChI=1S/C52H84N8O2/c1-39(17-13-19-41(3)21-23-45-43(5)49(61)47(37-51(45,7)8)57-29-35-59(31-25-53)32-26-54)15-11-12-16-40(2)18-14-20-42(4)22-24-46-44(6)50(62)48(38-52(46,9)10)58-30-36-60(33-27-55)34-28-56/h11-24,47-48,57-58H,25-38,53-56H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,39-15+,40-16+,41-19+,42-20+
• InChIKey: IYVSZDCXBGCLBT-YTQHKBSJSA-N
• XLogP: 6.54
• TPSA: 168.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.30
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[bis(2-aminoethyl)amino]ethylamino]-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-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[bis(2-aminoethyl)amino]ethylamino]-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 146341455) is 6-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[bis(2-aminoethyl)amino]ethylamino]-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-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[bis(2-aminoethyl)amino]ethylamino]-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-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[bis(2-aminoethyl)amino]ethylamino]-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(NCCN(CCN)CCN)CC2(C)C)C(C)(C)CC(NCCN(CCN)CCN)C1=O.

What is the InChIKey of 6-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[bis(2-aminoethyl)amino]ethylamino]-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 IYVSZDCXBGCLBT-YTQHKBSJSA-N. The full InChI is InChI=1S/C52H84N8O2/c1-39(17-13-19-41(3)21-23-45-43(5)49(61)47(37-51(45,7)8)57-29-35-59(31-25-53)32-26-54)15-11-12-16-40(2)18-14-20-42(4)22-24-46-44(6)50(62)48(38-52(46,9)10)58-30-36-60(33-27-55)34-28-56/h11-24,47-48,57-58H,25-38,53-56H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,39-15+,40-16+,41-19+,42-20+.

What are the key properties of 6-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[bis(2-aminoethyl)amino]ethylamino]-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-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[bis(2-aminoethyl)amino]ethylamino]-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 853.30 g/mol, XLogP of 6.54, 26 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[bis(2-aminoethyl)amino]ethylamino]-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 146341455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).