nonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]octanoate

C33H61N3O4 — CID 134463551

IUPACnonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC)CCCNc1c(NC)c(=O)c1=O
InChIInChI=1S/C33H61N3O4/c1-4-6-8-10-12-17-21-28-40-29(37)23-18-14-13-16-20-26-36(25-19-15-11-9-7-5-2)27-22-24-35-31-30(34-3)32(38)33(31)39/h34-35H,4-28H2,1-3H3
InChIKeyMWGOHRWESNZJKB-UHFFFAOYSA-N
MW563.87 g/mol
LogP7.42
Rot. Bonds29

About nonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]octanoate

nonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]octanoate (PubChem CID 134463551) has the molecular formula C33H61N3O4 and a molecular weight of 563.87 g/mol. Its IUPAC name is nonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]octanoate.

Molecular Properties

Compound Namenonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]octanoate
PubChem CID134463551
Molecular FormulaC33H61N3O4
Molecular Weight563.87 g/mol
Exact Mass563.47
IUPAC Namenonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC)CCCNc1c(NC)c(=O)c1=O
InChIInChI=1S/C33H61N3O4/c1-4-6-8-10-12-17-21-28-40-29(37)23-18-14-13-16-20-26-36(25-19-15-11-9-7-5-2)27-22-24-35-31-30(34-3)32(38)33(31)39/h34-35H,4-28H2,1-3H3
InChIKeyMWGOHRWESNZJKB-UHFFFAOYSA-N
XLogP7.42
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.87
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]heptyl octanoate
CID 155720005
7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]heptyl decanoate
CID 135329693
heptadecan-9-yl 8-[6-carboxyoxyhexyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 170755089
1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 163381115
dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]hexyl]propanedioate
CID 171795852
3-[3-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 155720132
nonyl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 139376725
nonyl 8-[3-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 167389145
3-[4-(dioctylamino)butylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 176664991
heptadecan-9-yl 8-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 172537194
2-methylheptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 167418964
nonyl 8-[3-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 139376724

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]octanoate?
The IUPAC name of nonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]octanoate (CID 134463551) is nonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]octanoate.
What is the SMILES notation for nonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]octanoate?
The canonical SMILES for nonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC)CCCNc1c(NC)c(=O)c1=O.
What is the InChIKey of nonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]octanoate?
The InChIKey is MWGOHRWESNZJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H61N3O4/c1-4-6-8-10-12-17-21-28-40-29(37)23-18-14-13-16-20-26-36(25-19-15-11-9-7-5-2)27-22-24-35-31-30(34-3)32(38)33(31)39/h34-35H,4-28H2,1-3H3.
What are the key properties of nonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]octanoate?
nonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]octanoate has a molecular weight of 563.87 g/mol, XLogP of 7.42, 29 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]octanoate is sourced from PubChem (CID 134463551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).