2-ethylnonyl 6-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-nonoxynon-8-enyl)amino]hexyl carbonate

C44H81N3O6 — CID 174321676

IUPAC2-ethylnonyl 6-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-nonoxynon-8-enyl)amino]hexyl carbonate
SMILESC=C(CCCCCCCN(CCCCCCOC(=O)OCC(CC)CCCCCCC)CCCNc1c(NC)c(=O)c1=O)OCCCCCCCCC
InChIInChI=1S/C44H81N3O6/c1-6-9-11-13-14-20-26-35-51-38(4)29-22-17-15-18-24-32-47(34-28-31-46-41-40(45-5)42(48)43(41)49)33-25-19-21-27-36-52-44(50)53-37-39(8-3)30-23-16-12-10-7-2/h39,45-46H,4,6-37H2,1-3,5H3
InChIKeySLCLMMURJDFGBC-UHFFFAOYSA-N
MW748.15 g/mol
LogP11.15
Rot. Bonds39

About 2-ethylnonyl 6-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-nonoxynon-8-enyl)amino]hexyl carbonate

2-ethylnonyl 6-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-nonoxynon-8-enyl)amino]hexyl carbonate (PubChem CID 174321676) has the molecular formula C44H81N3O6 and a molecular weight of 748.15 g/mol. Its IUPAC name is 2-ethylnonyl 6-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-nonoxynon-8-enyl)amino]hexyl carbonate.

Molecular Properties

Compound Name2-ethylnonyl 6-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-nonoxynon-8-enyl)amino]hexyl carbonate
PubChem CID174321676
Molecular FormulaC44H81N3O6
Molecular Weight748.15 g/mol
Exact Mass747.61
IUPAC Name2-ethylnonyl 6-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-nonoxynon-8-enyl)amino]hexyl carbonate
SMILESC=C(CCCCCCCN(CCCCCCOC(=O)OCC(CC)CCCCCCC)CCCNc1c(NC)c(=O)c1=O)OCCCCCCCCC
InChIInChI=1S/C44H81N3O6/c1-6-9-11-13-14-20-26-35-51-38(4)29-22-17-15-18-24-32-47(34-28-31-46-41-40(45-5)42(48)43(41)49)33-25-19-21-27-36-52-44(50)53-37-39(8-3)30-23-16-12-10-7-2/h39,45-46H,4,6-37H2,1-3,5H3
InChIKeySLCLMMURJDFGBC-UHFFFAOYSA-N
XLogP11.15
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.15
LogP ≤ 511.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-ethylnonyl 6-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-nonoxynon-8-enyl)amino]hexyl carbonate 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

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
3-[3-[3-(4-ethyldecoxy)propyl-(8-octylhexadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170755307
3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid
CID 170759347
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
heptadecan-9-yl 8-[6-carboxyoxyhexyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 170755089
3-(methylamino)-4-[3-[8-methylhexadecyl(8-octylhexadecyl)amino]propylamino]cyclobut-3-ene-1,2-dione
CID 176570642
3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170756915
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
7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]heptyl 2-hexylnonanoate;nonyl formate
CID 170756734
2-butylhexyl 8-[[8-imino-8-(3-pentyloctoxy)octyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 174321512

Frequently Asked Questions

What is the IUPAC name of 2-ethylnonyl 6-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-nonoxynon-8-enyl)amino]hexyl carbonate?
The IUPAC name of 2-ethylnonyl 6-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-nonoxynon-8-enyl)amino]hexyl carbonate (CID 174321676) is 2-ethylnonyl 6-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-nonoxynon-8-enyl)amino]hexyl carbonate.
What is the SMILES notation for 2-ethylnonyl 6-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-nonoxynon-8-enyl)amino]hexyl carbonate?
The canonical SMILES for 2-ethylnonyl 6-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-nonoxynon-8-enyl)amino]hexyl carbonate is C=C(CCCCCCCN(CCCCCCOC(=O)OCC(CC)CCCCCCC)CCCNc1c(NC)c(=O)c1=O)OCCCCCCCCC.
What is the InChIKey of 2-ethylnonyl 6-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-nonoxynon-8-enyl)amino]hexyl carbonate?
The InChIKey is SLCLMMURJDFGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H81N3O6/c1-6-9-11-13-14-20-26-35-51-38(4)29-22-17-15-18-24-32-47(34-28-31-46-41-40(45-5)42(48)43(41)49)33-25-19-21-27-36-52-44(50)53-37-39(8-3)30-23-16-12-10-7-2/h39,45-46H,4,6-37H2,1-3,5H3.
What are the key properties of 2-ethylnonyl 6-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-nonoxynon-8-enyl)amino]hexyl carbonate?
2-ethylnonyl 6-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-nonoxynon-8-enyl)amino]hexyl carbonate has a molecular weight of 748.15 g/mol, XLogP of 11.15, 39 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylnonyl 6-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-nonoxynon-8-enyl)amino]hexyl carbonate is sourced from PubChem (CID 174321676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).