3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid

C49H95N3O6 — CID 170759347

IUPAC3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid
SMILESCCCCCCCCC(CC)CCCCCCCN(CCCCCCCC(CCCCCC)CCCCCCC)CCCNc1c(NC)c(=O)c1=O.O=CO.O=CO
InChIInChI=1S/C47H91N3O2.2CH2O2/c1-6-10-13-16-20-26-33-42(9-4)34-27-21-17-23-30-39-50(41-32-38-49-45-44(48-5)46(51)47(45)52)40-31-24-18-22-29-37-43(35-25-15-12-8-3)36-28-19-14-11-7-2;2*2-1-3/h42-43,48-49H,6-41H2,1-5H3;2*1H,(H,2,3)
InChIKeyNENPZLJDABKTHZ-UHFFFAOYSA-N
MW822.31 g/mol
LogP13.23
Rot. Bonds41

About 3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid

3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid (PubChem CID 170759347) has the molecular formula C49H95N3O6 and a molecular weight of 822.31 g/mol. Its IUPAC name is 3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid.

Molecular Properties

Compound Name3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid
PubChem CID170759347
Molecular FormulaC49H95N3O6
Molecular Weight822.31 g/mol
Exact Mass821.72
IUPAC Name3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid
SMILESCCCCCCCCC(CC)CCCCCCCN(CCCCCCCC(CCCCCC)CCCCCCC)CCCNc1c(NC)c(=O)c1=O.O=CO.O=CO
InChIInChI=1S/C47H91N3O2.2CH2O2/c1-6-10-13-16-20-26-33-42(9-4)34-27-21-17-23-30-39-50(41-32-38-49-45-44(48-5)46(51)47(45)52)40-31-24-18-22-29-37-43(35-25-15-12-8-3)36-28-19-14-11-7-2;2*2-1-3/h42-43,48-49H,6-41H2,1-5H3;2*1H,(H,2,3)
InChIKeyNENPZLJDABKTHZ-UHFFFAOYSA-N
XLogP13.23
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.31
LogP ≤ 513.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170756914
3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170756915
3-[3-[3-(4-ethyldecoxy)propyl-(8-octylhexadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170755307
3-(methylamino)-4-[3-[8-methylhexadecyl(8-octylhexadecyl)amino]propylamino]cyclobut-3-ene-1,2-dione
CID 176570642
3-[3-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 155720132
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
7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]heptyl 2-hexylnonanoate;nonyl formate
CID 170756734
4-N-[3-[8-ethylhexadecyl(8-octylhexadecyl)amino]propyl]-5-N-methylpyrimidine-4,5-diamine;formic acid
CID 168924617
2-ethylnonyl 6-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-nonoxynon-8-enyl)amino]hexyl carbonate
CID 174321676
formaldehyde;formic acid;heptan-1-ol;3-[3-[6-hydroxyhexyl(8-octylhexadecyl)amino]propylamino]-2-(methylamino)-4-methylidenecyclobut-2-en-1-one
CID 170756751
formic acid;N-methyl-N'-(8-methylhexadecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine
CID 170756681

Frequently Asked Questions

What is the IUPAC name of 3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid?
The IUPAC name of 3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid (CID 170759347) is 3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid.
What is the SMILES notation for 3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid?
The canonical SMILES for 3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid is CCCCCCCCC(CC)CCCCCCCN(CCCCCCCC(CCCCCC)CCCCCCC)CCCNc1c(NC)c(=O)c1=O.O=CO.O=CO.
What is the InChIKey of 3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid?
The InChIKey is NENPZLJDABKTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H91N3O2.2CH2O2/c1-6-10-13-16-20-26-33-42(9-4)34-27-21-17-23-30-39-50(41-32-38-49-45-44(48-5)46(51)47(45)52)40-31-24-18-22-29-37-43(35-25-15-12-8-3)36-28-19-14-11-7-2;2*2-1-3/h42-43,48-49H,6-41H2,1-5H3;2*1H,(H,2,3).
What are the key properties of 3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid?
3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid has a molecular weight of 822.31 g/mol, XLogP of 13.23, 41 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid is sourced from PubChem (CID 170759347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).