formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione

C48H93N3O6 — CID 170756914

IUPACformic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCCCCC(CCCCCCC)CCCCCCCN(CCCCCCCCCC(CCC)CCC)CCCNc1c(NC)c(=O)c1=O.O=CO.O=CO
InChIInChI=1S/C46H89N3O2.2CH2O2/c1-6-10-12-18-24-34-42(35-25-19-13-11-7-2)36-27-21-17-23-29-39-49(40-30-37-48-44-43(47-5)45(50)46(44)51)38-28-22-16-14-15-20-26-33-41(31-8-3)32-9-4;2*2-1-3/h41-42,47-48H,6-40H2,1-5H3;2*1H,(H,2,3)
InChIKeyZWVIINBRJUWPOK-UHFFFAOYSA-N
MW808.29 g/mol
LogP12.84
Rot. Bonds40

About formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione

formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione (PubChem CID 170756914) has the molecular formula C48H93N3O6 and a molecular weight of 808.29 g/mol. Its IUPAC name is formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Nameformic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
PubChem CID170756914
Molecular FormulaC48H93N3O6
Molecular Weight808.29 g/mol
Exact Mass807.71
IUPAC Nameformic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCCCCC(CCCCCCC)CCCCCCCN(CCCCCCCCCC(CCC)CCC)CCCNc1c(NC)c(=O)c1=O.O=CO.O=CO
InChIInChI=1S/C46H89N3O2.2CH2O2/c1-6-10-12-18-24-34-42(35-25-19-13-11-7-2)36-27-21-17-23-29-39-49(40-30-37-48-44-43(47-5)45(50)46(44)51)38-28-22-16-14-15-20-26-33-41(31-8-3)32-9-4;2*2-1-3/h41-42,47-48H,6-40H2,1-5H3;2*1H,(H,2,3)
InChIKeyZWVIINBRJUWPOK-UHFFFAOYSA-N
XLogP12.84
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.29
LogP ≤ 512.84
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'}

Analyze formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[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
7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]heptyl 2-hexylnonanoate;nonyl formate
CID 170756734
3-[2-(dimethylamino)ethylamino]-4-[8-octylhexadecyl(8-propyltetradecyl)amino]cyclobut-3-ene-1,2-dione;formic acid
CID 170754956
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 formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione (CID 170756914) is formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione is CCCCCCCC(CCCCCCC)CCCCCCCN(CCCCCCCCCC(CCC)CCC)CCCNc1c(NC)c(=O)c1=O.O=CO.O=CO.
What is the InChIKey of formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is ZWVIINBRJUWPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H89N3O2.2CH2O2/c1-6-10-12-18-24-34-42(35-25-19-13-11-7-2)36-27-21-17-23-29-39-49(40-30-37-48-44-43(47-5)45(50)46(44)51)38-28-22-16-14-15-20-26-33-41(31-8-3)32-9-4;2*2-1-3/h41-42,47-48H,6-40H2,1-5H3;2*1H,(H,2,3).
What are the key properties of formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione?
formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 808.29 g/mol, XLogP of 12.84, 40 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 170756914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).