3-(methylamino)-4-[3-[8-methylhexadecyl(8-octylhexadecyl)amino]propylamino]cyclobut-3-ene-1,2-dione

C49H95N3O2 — CID 176570642

IUPAC3-(methylamino)-4-[3-[8-methylhexadecyl(8-octylhexadecyl)amino]propylamino]cyclobut-3-ene-1,2-dione
SMILESCCCCCCCCC(C)CCCCCCCN(CCCCCCCC(CCCCCCCC)CCCCCCCC)CCCNc1c(NC)c(=O)c1=O
InChIInChI=1S/C49H95N3O2/c1-6-9-12-15-20-27-35-44(4)36-28-21-18-25-32-41-52(43-34-40-51-47-46(50-5)48(53)49(47)54)42-33-26-19-24-31-39-45(37-29-22-16-13-10-7-2)38-30-23-17-14-11-8-3/h44-45,50-51H,6-43H2,1-5H3
InChIKeyVALBTFYTMYMJHT-UHFFFAOYSA-N
MW758.32 g/mol
LogP14.61
Rot. Bonds43

About 3-(methylamino)-4-[3-[8-methylhexadecyl(8-octylhexadecyl)amino]propylamino]cyclobut-3-ene-1,2-dione

3-(methylamino)-4-[3-[8-methylhexadecyl(8-octylhexadecyl)amino]propylamino]cyclobut-3-ene-1,2-dione (PubChem CID 176570642) has the molecular formula C49H95N3O2 and a molecular weight of 758.32 g/mol. Its IUPAC name is 3-(methylamino)-4-[3-[8-methylhexadecyl(8-octylhexadecyl)amino]propylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(methylamino)-4-[3-[8-methylhexadecyl(8-octylhexadecyl)amino]propylamino]cyclobut-3-ene-1,2-dione
PubChem CID176570642
Molecular FormulaC49H95N3O2
Molecular Weight758.32 g/mol
Exact Mass757.74
IUPAC Name3-(methylamino)-4-[3-[8-methylhexadecyl(8-octylhexadecyl)amino]propylamino]cyclobut-3-ene-1,2-dione
SMILESCCCCCCCCC(C)CCCCCCCN(CCCCCCCC(CCCCCCCC)CCCCCCCC)CCCNc1c(NC)c(=O)c1=O
InChIInChI=1S/C49H95N3O2/c1-6-9-12-15-20-27-35-44(4)36-28-21-18-25-32-41-52(43-34-40-51-47-46(50-5)48(53)49(47)54)42-33-26-19-24-31-39-45(37-29-22-16-13-10-7-2)38-30-23-17-14-11-8-3/h44-45,50-51H,6-43H2,1-5H3
InChIKeyVALBTFYTMYMJHT-UHFFFAOYSA-N
XLogP14.61
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds43
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.32
LogP ≤ 514.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(methylamino)-4-[3-[8-methylhexadecyl(8-octylhexadecyl)amino]propylamino]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170756915
formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170756914
3-[3-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 155720132
3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid
CID 170759347
3-[3-[3-(4-ethyldecoxy)propyl-(8-octylhexadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170755307
3-[4-(dioctylamino)butylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 176664991
3-[3-[10-butyltetradecyl(9-pentyltetradecyl)amino]propylamino]-4-ethylcyclobut-3-ene-1,2-dione
CID 177193880
3-[3-[hexadecyl(8-propylhexadecyl)amino]propylamino]-4-(2-methylpropyl)cyclobut-3-ene-1,2-dione
CID 176571001
2-methylheptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 167418964
2-ethylnonyl 6-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-nonoxynon-8-enyl)amino]hexyl carbonate
CID 174321676
2-butylhexyl 8-[[8-imino-8-(3-pentyloctoxy)octyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 174321512
ethane;9-methoxyheptadecane;2-methylnonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]octanoate
CID 177064223

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-4-[3-[8-methylhexadecyl(8-octylhexadecyl)amino]propylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(methylamino)-4-[3-[8-methylhexadecyl(8-octylhexadecyl)amino]propylamino]cyclobut-3-ene-1,2-dione (CID 176570642) is 3-(methylamino)-4-[3-[8-methylhexadecyl(8-octylhexadecyl)amino]propylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(methylamino)-4-[3-[8-methylhexadecyl(8-octylhexadecyl)amino]propylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(methylamino)-4-[3-[8-methylhexadecyl(8-octylhexadecyl)amino]propylamino]cyclobut-3-ene-1,2-dione is CCCCCCCCC(C)CCCCCCCN(CCCCCCCC(CCCCCCCC)CCCCCCCC)CCCNc1c(NC)c(=O)c1=O.
What is the InChIKey of 3-(methylamino)-4-[3-[8-methylhexadecyl(8-octylhexadecyl)amino]propylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is VALBTFYTMYMJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H95N3O2/c1-6-9-12-15-20-27-35-44(4)36-28-21-18-25-32-41-52(43-34-40-51-47-46(50-5)48(53)49(47)54)42-33-26-19-24-31-39-45(37-29-22-16-13-10-7-2)38-30-23-17-14-11-8-3/h44-45,50-51H,6-43H2,1-5H3.
What are the key properties of 3-(methylamino)-4-[3-[8-methylhexadecyl(8-octylhexadecyl)amino]propylamino]cyclobut-3-ene-1,2-dione?
3-(methylamino)-4-[3-[8-methylhexadecyl(8-octylhexadecyl)amino]propylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 758.32 g/mol, XLogP of 14.61, 43 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-[3-[8-methylhexadecyl(8-octylhexadecyl)amino]propylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 176570642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).