3-[2-(dimethylamino)ethylamino]-4-[8-octylhexadecyl(8-propyltetradecyl)amino]cyclobut-3-ene-1,2-dione;formic acid

C51H99N3O6 — CID 170754956

IUPAC3-[2-(dimethylamino)ethylamino]-4-[8-octylhexadecyl(8-propyltetradecyl)amino]cyclobut-3-ene-1,2-dione;formic acid
SMILESCCCCCCCCC(CCCCCCCC)CCCCCCCN(CCCCCCCC(CCC)CCCCCC)c1c(NCCN(C)C)c(=O)c1=O.O=CO.O=CO
InChIInChI=1S/C49H95N3O2.2CH2O2/c1-7-11-14-17-21-29-37-45(38-30-22-18-15-12-8-2)39-31-24-20-26-33-42-52(47-46(48(53)49(47)54)50-40-43-51(5)6)41-32-25-19-23-28-36-44(34-10-4)35-27-16-13-9-3;2*2-1-3/h44-45,50H,7-43H2,1-6H3;2*1H,(H,2,3)
InChIKeyBBDYCNUWVXZEDY-UHFFFAOYSA-N
MW850.37 g/mol
LogP13.65
Rot. Bonds42

About 3-[2-(dimethylamino)ethylamino]-4-[8-octylhexadecyl(8-propyltetradecyl)amino]cyclobut-3-ene-1,2-dione;formic acid

3-[2-(dimethylamino)ethylamino]-4-[8-octylhexadecyl(8-propyltetradecyl)amino]cyclobut-3-ene-1,2-dione;formic acid (PubChem CID 170754956) has the molecular formula C51H99N3O6 and a molecular weight of 850.37 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethylamino]-4-[8-octylhexadecyl(8-propyltetradecyl)amino]cyclobut-3-ene-1,2-dione;formic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethylamino]-4-[8-octylhexadecyl(8-propyltetradecyl)amino]cyclobut-3-ene-1,2-dione;formic acid
PubChem CID170754956
Molecular FormulaC51H99N3O6
Molecular Weight850.37 g/mol
Exact Mass849.75
IUPAC Name3-[2-(dimethylamino)ethylamino]-4-[8-octylhexadecyl(8-propyltetradecyl)amino]cyclobut-3-ene-1,2-dione;formic acid
SMILESCCCCCCCCC(CCCCCCCC)CCCCCCCN(CCCCCCCC(CCC)CCCCCC)c1c(NCCN(C)C)c(=O)c1=O.O=CO.O=CO
InChIInChI=1S/C49H95N3O2.2CH2O2/c1-7-11-14-17-21-29-37-45(38-30-22-18-15-12-8-2)39-31-24-20-26-33-42-52(47-46(48(53)49(47)54)50-40-43-51(5)6)41-32-25-19-23-28-36-44(34-10-4)35-27-16-13-9-3;2*2-1-3/h44-45,50H,7-43H2,1-6H3;2*1H,(H,2,3)
InChIKeyBBDYCNUWVXZEDY-UHFFFAOYSA-N
XLogP13.65
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.37
LogP ≤ 513.65
H-Bond Donors ≤ 53
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'}

Analyze 3-[2-(dimethylamino)ethylamino]-4-[8-octylhexadecyl(8-propyltetradecyl)amino]cyclobut-3-ene-1,2-dione;formic acid with MolForge

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Related Compounds

decan-4-yl formate;3-[2-(dimethylamino)ethylamino]-4-[octyl(8-octylhexadecyl)amino]cyclobut-3-ene-1,2-dione;formic acid
CID 171538936
formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170756914
nonyl 8-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 139376669
3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid
CID 170759347
3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170756915
N',N'-dimethyl-N-(8-octyloctadecyl)ethane-1,2-diamine
CID 174256295
3-[3-[hexadecyl(8-propylhexadecyl)amino]propylamino]-4-(2-methylpropyl)cyclobut-3-ene-1,2-dione
CID 176571001
3-[3-[10-butyltetradecyl(9-pentyltetradecyl)amino]propylamino]-4-ethylcyclobut-3-ene-1,2-dione
CID 177193880
nonyl 8-[3-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 167389145
bis[(Z)-tetracos-6-en-10-yl] (2S)-2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentanedioate
CID 176974964
3-(methylamino)-4-[3-[8-methylhexadecyl(8-octylhexadecyl)amino]propylamino]cyclobut-3-ene-1,2-dione
CID 176570642
N,N-dimethyl-4-pentyldecan-1-amine
CID 154963901

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethylamino]-4-[8-octylhexadecyl(8-propyltetradecyl)amino]cyclobut-3-ene-1,2-dione;formic acid?
The IUPAC name of 3-[2-(dimethylamino)ethylamino]-4-[8-octylhexadecyl(8-propyltetradecyl)amino]cyclobut-3-ene-1,2-dione;formic acid (CID 170754956) is 3-[2-(dimethylamino)ethylamino]-4-[8-octylhexadecyl(8-propyltetradecyl)amino]cyclobut-3-ene-1,2-dione;formic acid.
What is the SMILES notation for 3-[2-(dimethylamino)ethylamino]-4-[8-octylhexadecyl(8-propyltetradecyl)amino]cyclobut-3-ene-1,2-dione;formic acid?
The canonical SMILES for 3-[2-(dimethylamino)ethylamino]-4-[8-octylhexadecyl(8-propyltetradecyl)amino]cyclobut-3-ene-1,2-dione;formic acid is CCCCCCCCC(CCCCCCCC)CCCCCCCN(CCCCCCCC(CCC)CCCCCC)c1c(NCCN(C)C)c(=O)c1=O.O=CO.O=CO.
What is the InChIKey of 3-[2-(dimethylamino)ethylamino]-4-[8-octylhexadecyl(8-propyltetradecyl)amino]cyclobut-3-ene-1,2-dione;formic acid?
The InChIKey is BBDYCNUWVXZEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H95N3O2.2CH2O2/c1-7-11-14-17-21-29-37-45(38-30-22-18-15-12-8-2)39-31-24-20-26-33-42-52(47-46(48(53)49(47)54)50-40-43-51(5)6)41-32-25-19-23-28-36-44(34-10-4)35-27-16-13-9-3;2*2-1-3/h44-45,50H,7-43H2,1-6H3;2*1H,(H,2,3).
What are the key properties of 3-[2-(dimethylamino)ethylamino]-4-[8-octylhexadecyl(8-propyltetradecyl)amino]cyclobut-3-ene-1,2-dione;formic acid?
3-[2-(dimethylamino)ethylamino]-4-[8-octylhexadecyl(8-propyltetradecyl)amino]cyclobut-3-ene-1,2-dione;formic acid has a molecular weight of 850.37 g/mol, XLogP of 13.65, 42 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethylamino]-4-[8-octylhexadecyl(8-propyltetradecyl)amino]cyclobut-3-ene-1,2-dione;formic acid is sourced from PubChem (CID 170754956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).