formaldehyde;formic acid;heptan-1-ol;3-[3-[6-hydroxyhexyl(8-octylhexadecyl)amino]propylamino]-2-(methylamino)-4-methylidenecyclobut-2-en-1-one

C48H95N3O6 — CID 170756751

IUPACformaldehyde;formic acid;heptan-1-ol;3-[3-[6-hydroxyhexyl(8-octylhexadecyl)amino]propylamino]-2-(methylamino)-4-methylidenecyclobut-2-en-1-one
SMILESC=C1C(=O)C(NC)=C1NCCCN(CCCCCCO)CCCCCCCC(CCCCCCCC)CCCCCCCC.C=O.CCCCCCCO.O=CO
InChIInChI=1S/C39H75N3O2.C7H16O.CH2O2.CH2O/c1-5-7-9-11-14-20-27-36(28-21-15-12-10-8-6-2)29-22-16-13-17-23-31-42(32-24-18-19-25-34-43)33-26-30-41-37-35(3)39(44)38(37)40-4;1-2-3-4-5-6-7-8;2-1-3;1-2/h36,40-41,43H,3,5-34H2,1-2,4H3;8H,2-7H2,1H3;1H,(H,2,3);1H2
InChIKeyUUKJDESBLVDAHA-UHFFFAOYSA-N
MW810.30 g/mol
LogP11.31
Rot. Bonds39

About formaldehyde;formic acid;heptan-1-ol;3-[3-[6-hydroxyhexyl(8-octylhexadecyl)amino]propylamino]-2-(methylamino)-4-methylidenecyclobut-2-en-1-one

formaldehyde;formic acid;heptan-1-ol;3-[3-[6-hydroxyhexyl(8-octylhexadecyl)amino]propylamino]-2-(methylamino)-4-methylidenecyclobut-2-en-1-one (PubChem CID 170756751) has the molecular formula C48H95N3O6 and a molecular weight of 810.30 g/mol. Its IUPAC name is formaldehyde;formic acid;heptan-1-ol;3-[3-[6-hydroxyhexyl(8-octylhexadecyl)amino]propylamino]-2-(methylamino)-4-methylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Nameformaldehyde;formic acid;heptan-1-ol;3-[3-[6-hydroxyhexyl(8-octylhexadecyl)amino]propylamino]-2-(methylamino)-4-methylidenecyclobut-2-en-1-one
PubChem CID170756751
Molecular FormulaC48H95N3O6
Molecular Weight810.30 g/mol
Exact Mass809.72
IUPAC Nameformaldehyde;formic acid;heptan-1-ol;3-[3-[6-hydroxyhexyl(8-octylhexadecyl)amino]propylamino]-2-(methylamino)-4-methylidenecyclobut-2-en-1-one
SMILESC=C1C(=O)C(NC)=C1NCCCN(CCCCCCO)CCCCCCCC(CCCCCCCC)CCCCCCCC.C=O.CCCCCCCO.O=CO
InChIInChI=1S/C39H75N3O2.C7H16O.CH2O2.CH2O/c1-5-7-9-11-14-20-27-36(28-21-15-12-10-8-6-2)29-22-16-13-17-23-31-42(32-24-18-19-25-34-43)33-26-30-41-37-35(3)39(44)38(37)40-4;1-2-3-4-5-6-7-8;2-1-3;1-2/h36,40-41,43H,3,5-34H2,1-2,4H3;8H,2-7H2,1H3;1H,(H,2,3);1H2
InChIKeyUUKJDESBLVDAHA-UHFFFAOYSA-N
XLogP11.31
TPSA139.20 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.30
LogP ≤ 511.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropane;ethene;ethenol;2-[3-[hexadecyl(8-octylhexadecyl)amino]propylamino]-3-methyl-4-methylidenecyclobut-2-en-1-one;methanol;propane
CID 177193972
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
formic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol
CID 170755330
formic acid;N-methyl-N'-(8-methylhexadecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine
CID 170756681
heptadecan-9-yl 8-[3-[[2-(methylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]propyl-[8-[(3R)-undecan-3-yl]oxynonyl]amino]octanoate
CID 170755191
4-N-[3-[8-ethylhexadecyl(8-octylhexadecyl)amino]propyl]-5-N-methylpyrimidine-4,5-diamine;formic acid
CID 168924617
3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170756915
2-[octyl(10-pentylpentadecyl)amino]ethanol
CID 170755084
2-[4-dodecylhexadecyl(tetradecyl)amino]ethanol
CID 166893886
3-(methylamino)-4-[3-[8-methylhexadecyl(8-octylhexadecyl)amino]propylamino]cyclobut-3-ene-1,2-dione
CID 176570642
2-[2-(didodecylamino)ethyl-dodecylamino]ethanol;formic acid
CID 145342433

Frequently Asked Questions

What is the IUPAC name of formaldehyde;formic acid;heptan-1-ol;3-[3-[6-hydroxyhexyl(8-octylhexadecyl)amino]propylamino]-2-(methylamino)-4-methylidenecyclobut-2-en-1-one?
The IUPAC name of formaldehyde;formic acid;heptan-1-ol;3-[3-[6-hydroxyhexyl(8-octylhexadecyl)amino]propylamino]-2-(methylamino)-4-methylidenecyclobut-2-en-1-one (CID 170756751) is formaldehyde;formic acid;heptan-1-ol;3-[3-[6-hydroxyhexyl(8-octylhexadecyl)amino]propylamino]-2-(methylamino)-4-methylidenecyclobut-2-en-1-one.
What is the SMILES notation for formaldehyde;formic acid;heptan-1-ol;3-[3-[6-hydroxyhexyl(8-octylhexadecyl)amino]propylamino]-2-(methylamino)-4-methylidenecyclobut-2-en-1-one?
The canonical SMILES for formaldehyde;formic acid;heptan-1-ol;3-[3-[6-hydroxyhexyl(8-octylhexadecyl)amino]propylamino]-2-(methylamino)-4-methylidenecyclobut-2-en-1-one is C=C1C(=O)C(NC)=C1NCCCN(CCCCCCO)CCCCCCCC(CCCCCCCC)CCCCCCCC.C=O.CCCCCCCO.O=CO.
What is the InChIKey of formaldehyde;formic acid;heptan-1-ol;3-[3-[6-hydroxyhexyl(8-octylhexadecyl)amino]propylamino]-2-(methylamino)-4-methylidenecyclobut-2-en-1-one?
The InChIKey is UUKJDESBLVDAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H75N3O2.C7H16O.CH2O2.CH2O/c1-5-7-9-11-14-20-27-36(28-21-15-12-10-8-6-2)29-22-16-13-17-23-31-42(32-24-18-19-25-34-43)33-26-30-41-37-35(3)39(44)38(37)40-4;1-2-3-4-5-6-7-8;2-1-3;1-2/h36,40-41,43H,3,5-34H2,1-2,4H3;8H,2-7H2,1H3;1H,(H,2,3);1H2.
What are the key properties of formaldehyde;formic acid;heptan-1-ol;3-[3-[6-hydroxyhexyl(8-octylhexadecyl)amino]propylamino]-2-(methylamino)-4-methylidenecyclobut-2-en-1-one?
formaldehyde;formic acid;heptan-1-ol;3-[3-[6-hydroxyhexyl(8-octylhexadecyl)amino]propylamino]-2-(methylamino)-4-methylidenecyclobut-2-en-1-one has a molecular weight of 810.30 g/mol, XLogP of 11.31, 39 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;formic acid;heptan-1-ol;3-[3-[6-hydroxyhexyl(8-octylhexadecyl)amino]propylamino]-2-(methylamino)-4-methylidenecyclobut-2-en-1-one is sourced from PubChem (CID 170756751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).