2-[4,4-dimethylpentyl(methyl)amino]-3-[3-(dioctylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one

C32H61N3OS — CID 166507084

IUPAC2-[4,4-dimethylpentyl(methyl)amino]-3-[3-(dioctylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCCCCCCN(CCCCCCCC)CCCN(C)c1c(N(C)CCCC(C)(C)C)c(=O)c1=S
InChIInChI=1S/C32H61N3OS/c1-8-10-12-14-16-18-25-35(26-19-17-15-13-11-9-2)27-21-24-34(7)29-28(30(36)31(29)37)33(6)23-20-22-32(3,4)5/h8-27H2,1-7H3
InChIKeyJMNPGGSJGFVJEY-UHFFFAOYSA-N
MW535.93 g/mol
LogP8.76
Rot. Bonds23

About 2-[4,4-dimethylpentyl(methyl)amino]-3-[3-(dioctylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one

2-[4,4-dimethylpentyl(methyl)amino]-3-[3-(dioctylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 166507084) has the molecular formula C32H61N3OS and a molecular weight of 535.93 g/mol. Its IUPAC name is 2-[4,4-dimethylpentyl(methyl)amino]-3-[3-(dioctylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name2-[4,4-dimethylpentyl(methyl)amino]-3-[3-(dioctylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID166507084
Molecular FormulaC32H61N3OS
Molecular Weight535.93 g/mol
Exact Mass535.45
IUPAC Name2-[4,4-dimethylpentyl(methyl)amino]-3-[3-(dioctylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCCCCCCN(CCCCCCCC)CCCN(C)c1c(N(C)CCCC(C)(C)C)c(=O)c1=S
InChIInChI=1S/C32H61N3OS/c1-8-10-12-14-16-18-25-35(26-19-17-15-13-11-9-2)27-21-24-34(7)29-28(30(36)31(29)37)33(6)23-20-22-32(3,4)5/h8-27H2,1-7H3
InChIKeyJMNPGGSJGFVJEY-UHFFFAOYSA-N
XLogP8.76
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.93
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[tert-butyl(methyl)amino]-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 166507041
2-[3-(dipropylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one;ethane;propane
CID 156727871
2-[4,4-dimethylpentyl(methyl)amino]-3-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 146180675
3-[butyl(methyl)amino]-2-(dimethylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 155278363
3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146180017
2-(diethylamino)-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179634
2-[5,5-dimethylhexyl(methyl)amino]-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 139376681
2-(tert-butylamino)-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 167267612
3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dithione
CID 146180088
3-tert-butyl-2-[methyl-[3-[methyl(propyl)amino]propyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179664
3-tert-butyl-2-[methyl-[4-[methyl(propyl)amino]butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146180607
3-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 139376794

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-dimethylpentyl(methyl)amino]-3-[3-(dioctylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 2-[4,4-dimethylpentyl(methyl)amino]-3-[3-(dioctylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one (CID 166507084) is 2-[4,4-dimethylpentyl(methyl)amino]-3-[3-(dioctylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 2-[4,4-dimethylpentyl(methyl)amino]-3-[3-(dioctylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 2-[4,4-dimethylpentyl(methyl)amino]-3-[3-(dioctylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one is CCCCCCCCN(CCCCCCCC)CCCN(C)c1c(N(C)CCCC(C)(C)C)c(=O)c1=S.
What is the InChIKey of 2-[4,4-dimethylpentyl(methyl)amino]-3-[3-(dioctylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is JMNPGGSJGFVJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H61N3OS/c1-8-10-12-14-16-18-25-35(26-19-17-15-13-11-9-2)27-21-24-34(7)29-28(30(36)31(29)37)33(6)23-20-22-32(3,4)5/h8-27H2,1-7H3.
What are the key properties of 2-[4,4-dimethylpentyl(methyl)amino]-3-[3-(dioctylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one?
2-[4,4-dimethylpentyl(methyl)amino]-3-[3-(dioctylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 535.93 g/mol, XLogP of 8.76, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-dimethylpentyl(methyl)amino]-3-[3-(dioctylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 166507084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).