7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]heptyl 2-hexylnonanoate;nonyl formate

C48H91N3O6 — CID 170756734

IUPAC7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]heptyl 2-hexylnonanoate;nonyl formate
SMILESCCCCCCCCCOC=O.CCCCCCCCN(CCCCCCCOC(=O)C(CCCCCC)CCCCCCC)CCCNc1c(NC)c(=O)c1=O
InChIInChI=1S/C38H71N3O4.C10H20O2/c1-5-8-11-14-17-22-29-41(31-25-28-40-35-34(39-4)36(42)37(35)43)30-23-18-15-19-24-32-45-38(44)33(26-20-13-10-7-3)27-21-16-12-9-6-2;1-2-3-4-5-6-7-8-9-12-10-11/h33,39-40H,5-32H2,1-4H3;10H,2-9H2,1H3
InChIKeyUVVSBTSFSAPGSG-UHFFFAOYSA-N
MW806.27 g/mol
LogP12.14
Rot. Bonds42

About 7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]heptyl 2-hexylnonanoate;nonyl formate

7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]heptyl 2-hexylnonanoate;nonyl formate (PubChem CID 170756734) has the molecular formula C48H91N3O6 and a molecular weight of 806.27 g/mol. Its IUPAC name is 7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]heptyl 2-hexylnonanoate;nonyl formate.

Molecular Properties

Compound Name7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]heptyl 2-hexylnonanoate;nonyl formate
PubChem CID170756734
Molecular FormulaC48H91N3O6
Molecular Weight806.27 g/mol
Exact Mass805.69
IUPAC Name7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]heptyl 2-hexylnonanoate;nonyl formate
SMILESCCCCCCCCCOC=O.CCCCCCCCN(CCCCCCCOC(=O)C(CCCCCC)CCCCCCC)CCCNc1c(NC)c(=O)c1=O
InChIInChI=1S/C38H71N3O4.C10H20O2/c1-5-8-11-14-17-22-29-41(31-25-28-40-35-34(39-4)36(42)37(35)43)30-23-18-15-19-24-32-45-38(44)33(26-20-13-10-7-3)27-21-16-12-9-6-2;1-2-3-4-5-6-7-8-9-12-10-11/h33,39-40H,5-32H2,1-4H3;10H,2-9H2,1H3
InChIKeyUVVSBTSFSAPGSG-UHFFFAOYSA-N
XLogP12.14
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.27
LogP ≤ 512.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]heptyl 2-hexylnonanoate;nonyl formate with MolForge

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Related Compounds

6-[6-formyloxyhexyl(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate
CID 171808087
nonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]octanoate
CID 134463551
7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]heptyl decanoate
CID 135329693
dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]hexyl]propanedioate
CID 171795852
7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]heptyl octanoate
CID 155720005
formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170756914
3-[3-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 155720132
heptadecan-9-yl 8-[6-carboxyoxyhexyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 170755089
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-[4-(dioctylamino)butylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 176664991
2-ethylnonyl 6-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-nonoxynon-8-enyl)amino]hexyl carbonate
CID 174321676

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]heptyl 2-hexylnonanoate;nonyl formate?
The IUPAC name of 7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]heptyl 2-hexylnonanoate;nonyl formate (CID 170756734) is 7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]heptyl 2-hexylnonanoate;nonyl formate.
What is the SMILES notation for 7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]heptyl 2-hexylnonanoate;nonyl formate?
The canonical SMILES for 7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]heptyl 2-hexylnonanoate;nonyl formate is CCCCCCCCCOC=O.CCCCCCCCN(CCCCCCCOC(=O)C(CCCCCC)CCCCCCC)CCCNc1c(NC)c(=O)c1=O.
What is the InChIKey of 7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]heptyl 2-hexylnonanoate;nonyl formate?
The InChIKey is UVVSBTSFSAPGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H71N3O4.C10H20O2/c1-5-8-11-14-17-22-29-41(31-25-28-40-35-34(39-4)36(42)37(35)43)30-23-18-15-19-24-32-45-38(44)33(26-20-13-10-7-3)27-21-16-12-9-6-2;1-2-3-4-5-6-7-8-9-12-10-11/h33,39-40H,5-32H2,1-4H3;10H,2-9H2,1H3.
What are the key properties of 7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]heptyl 2-hexylnonanoate;nonyl formate?
7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]heptyl 2-hexylnonanoate;nonyl formate has a molecular weight of 806.27 g/mol, XLogP of 12.14, 42 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]heptyl 2-hexylnonanoate;nonyl formate is sourced from PubChem (CID 170756734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).