3-[3-[3-[3-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]propylamino]propylamino]propylamino]-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one

C35H64N4O2 — CID 23591368

IUPAC3-[3-[3-[3-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]propylamino]propylamino]propylamino]-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one
SMILESCC(CC(=O)C1C(C)C=CCC1(C)C)NCCCNCCCNCCCNC(C)CC(=O)C1C(C)C=CCC1(C)C
InChIInChI=1S/C35H64N4O2/c1-26-14-9-16-34(5,6)32(26)30(40)24-28(3)38-22-12-20-36-18-11-19-37-21-13-23-39-29(4)25-31(41)33-27(2)15-10-17-35(33,7)8/h9-10,14-15,26-29,32-33,36-39H,11-13,16-25H2,1-8H3
InChIKeyNTJFKXCYPALGAX-UHFFFAOYSA-N
MW572.92 g/mol
LogP5.69
Rot. Bonds20

About 3-[3-[3-[3-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]propylamino]propylamino]propylamino]-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one

3-[3-[3-[3-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]propylamino]propylamino]propylamino]-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one (PubChem CID 23591368) has the molecular formula C35H64N4O2 and a molecular weight of 572.92 g/mol. Its IUPAC name is 3-[3-[3-[3-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]propylamino]propylamino]propylamino]-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one.

Molecular Properties

Compound Name3-[3-[3-[3-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]propylamino]propylamino]propylamino]-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one
PubChem CID23591368
Molecular FormulaC35H64N4O2
Molecular Weight572.92 g/mol
Exact Mass572.50
IUPAC Name3-[3-[3-[3-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]propylamino]propylamino]propylamino]-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one
SMILESCC(CC(=O)C1C(C)C=CCC1(C)C)NCCCNCCCNCCCNC(C)CC(=O)C1C(C)C=CCC1(C)C
InChIInChI=1S/C35H64N4O2/c1-26-14-9-16-34(5,6)32(26)30(40)24-28(3)38-22-12-20-36-18-11-19-37-21-13-23-39-29(4)25-31(41)33-27(2)15-10-17-35(33,7)8/h9-10,14-15,26-29,32-33,36-39H,11-13,16-25H2,1-8H3
InChIKeyNTJFKXCYPALGAX-UHFFFAOYSA-N
XLogP5.69
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.92
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-[3-[3-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]propylamino]propylamino]propylamino]-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]propylamino]propylamino]propylamino]-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one?
The IUPAC name of 3-[3-[3-[3-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]propylamino]propylamino]propylamino]-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one (CID 23591368) is 3-[3-[3-[3-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]propylamino]propylamino]propylamino]-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one.
What is the SMILES notation for 3-[3-[3-[3-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]propylamino]propylamino]propylamino]-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one?
The canonical SMILES for 3-[3-[3-[3-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]propylamino]propylamino]propylamino]-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one is CC(CC(=O)C1C(C)C=CCC1(C)C)NCCCNCCCNCCCNC(C)CC(=O)C1C(C)C=CCC1(C)C.
What is the InChIKey of 3-[3-[3-[3-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]propylamino]propylamino]propylamino]-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one?
The InChIKey is NTJFKXCYPALGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64N4O2/c1-26-14-9-16-34(5,6)32(26)30(40)24-28(3)38-22-12-20-36-18-11-19-37-21-13-23-39-29(4)25-31(41)33-27(2)15-10-17-35(33,7)8/h9-10,14-15,26-29,32-33,36-39H,11-13,16-25H2,1-8H3.
What are the key properties of 3-[3-[3-[3-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]propylamino]propylamino]propylamino]-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one?
3-[3-[3-[3-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]propylamino]propylamino]propylamino]-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one has a molecular weight of 572.92 g/mol, XLogP of 5.69, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]propylamino]propylamino]propylamino]-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one is sourced from PubChem (CID 23591368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).