3-[3-[10-butyltetradecyl(9-pentyltetradecyl)amino]propylamino]-4-ethylcyclobut-3-ene-1,2-dione

C46H88N2O2 — CID 177193880

IUPAC3-[3-[10-butyltetradecyl(9-pentyltetradecyl)amino]propylamino]-4-ethylcyclobut-3-ene-1,2-dione
SMILESCCCCCC(CCCCC)CCCCCCCCN(CCCCCCCCCC(CCCC)CCCC)CCCNc1c(CC)c(=O)c1=O
InChIInChI=1S/C46H88N2O2/c1-6-11-24-33-42(34-25-12-7-2)36-27-21-17-19-23-29-39-48(40-30-37-47-44-43(10-5)45(49)46(44)50)38-28-22-18-15-16-20-26-35-41(31-13-8-3)32-14-9-4/h41-42,47H,6-40H2,1-5H3
InChIKeyUIDVIDVURSNPHJ-UHFFFAOYSA-N
MW701.22 g/mol
LogP13.57
Rot. Bonds39

About 3-[3-[10-butyltetradecyl(9-pentyltetradecyl)amino]propylamino]-4-ethylcyclobut-3-ene-1,2-dione

3-[3-[10-butyltetradecyl(9-pentyltetradecyl)amino]propylamino]-4-ethylcyclobut-3-ene-1,2-dione (PubChem CID 177193880) has the molecular formula C46H88N2O2 and a molecular weight of 701.22 g/mol. Its IUPAC name is 3-[3-[10-butyltetradecyl(9-pentyltetradecyl)amino]propylamino]-4-ethylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3-[10-butyltetradecyl(9-pentyltetradecyl)amino]propylamino]-4-ethylcyclobut-3-ene-1,2-dione
PubChem CID177193880
Molecular FormulaC46H88N2O2
Molecular Weight701.22 g/mol
Exact Mass700.68
IUPAC Name3-[3-[10-butyltetradecyl(9-pentyltetradecyl)amino]propylamino]-4-ethylcyclobut-3-ene-1,2-dione
SMILESCCCCCC(CCCCC)CCCCCCCCN(CCCCCCCCCC(CCCC)CCCC)CCCNc1c(CC)c(=O)c1=O
InChIInChI=1S/C46H88N2O2/c1-6-11-24-33-42(34-25-12-7-2)36-27-21-17-19-23-29-39-48(40-30-37-47-44-43(10-5)45(49)46(44)50)38-28-22-18-15-16-20-26-35-41(31-13-8-3)32-14-9-4/h41-42,47H,6-40H2,1-5H3
InChIKeyUIDVIDVURSNPHJ-UHFFFAOYSA-N
XLogP13.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.22
LogP ≤ 513.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-[10-butyltetradecyl(9-pentyltetradecyl)amino]propylamino]-4-ethylcyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-[3-[hexadecyl(8-propylhexadecyl)amino]propylamino]-4-(2-methylpropyl)cyclobut-3-ene-1,2-dione
CID 176571001
3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170756915
3-(methylamino)-4-[3-[8-methylhexadecyl(8-octylhexadecyl)amino]propylamino]cyclobut-3-ene-1,2-dione
CID 176570642
formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170756914
3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid
CID 170759347
3-[3-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 155720132
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
decan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate
CID 155720182
2-[octyl(10-pentylpentadecyl)amino]ethanol
CID 170755084
2-butylhexyl 8-[[8-imino-8-(3-pentyloctoxy)octyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 174321512
2-[4-dodecylhexadecyl(tetradecyl)amino]ethanol
CID 166893886

Frequently Asked Questions

What is the IUPAC name of 3-[3-[10-butyltetradecyl(9-pentyltetradecyl)amino]propylamino]-4-ethylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3-[10-butyltetradecyl(9-pentyltetradecyl)amino]propylamino]-4-ethylcyclobut-3-ene-1,2-dione (CID 177193880) is 3-[3-[10-butyltetradecyl(9-pentyltetradecyl)amino]propylamino]-4-ethylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3-[10-butyltetradecyl(9-pentyltetradecyl)amino]propylamino]-4-ethylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3-[10-butyltetradecyl(9-pentyltetradecyl)amino]propylamino]-4-ethylcyclobut-3-ene-1,2-dione is CCCCCC(CCCCC)CCCCCCCCN(CCCCCCCCCC(CCCC)CCCC)CCCNc1c(CC)c(=O)c1=O.
What is the InChIKey of 3-[3-[10-butyltetradecyl(9-pentyltetradecyl)amino]propylamino]-4-ethylcyclobut-3-ene-1,2-dione?
The InChIKey is UIDVIDVURSNPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H88N2O2/c1-6-11-24-33-42(34-25-12-7-2)36-27-21-17-19-23-29-39-48(40-30-37-47-44-43(10-5)45(49)46(44)50)38-28-22-18-15-16-20-26-35-41(31-13-8-3)32-14-9-4/h41-42,47H,6-40H2,1-5H3.
What are the key properties of 3-[3-[10-butyltetradecyl(9-pentyltetradecyl)amino]propylamino]-4-ethylcyclobut-3-ene-1,2-dione?
3-[3-[10-butyltetradecyl(9-pentyltetradecyl)amino]propylamino]-4-ethylcyclobut-3-ene-1,2-dione has a molecular weight of 701.22 g/mol, XLogP of 13.57, 39 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[10-butyltetradecyl(9-pentyltetradecyl)amino]propylamino]-4-ethylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 177193880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).