[1-[3-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-hexylamino]propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate

C49H88N4O7 — CID 166979740

IUPAC[1-[3-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-hexylamino]propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1(COC(=O)CCCCCCCCCCC)CCN(C(=O)CCN(CCCCCC)CCCNc2c(N(C)C)c(=O)c2=O)CC1
InChIInChI=1S/C49H88N4O7/c1-6-9-12-15-17-19-21-23-25-29-43(55)59-40-49(41-60-44(56)30-26-24-22-20-18-16-13-10-7-2)32-38-53(39-33-49)42(54)31-37-52(35-27-14-11-8-3)36-28-34-50-45-46(51(4)5)48(58)47(45)57/h50H,6-41H2,1-5H3
InChIKeyIIEJUVNSAZDUNJ-UHFFFAOYSA-N
MW845.26 g/mol
LogP9.96
Rot. Bonds38

About [1-[3-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-hexylamino]propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate

[1-[3-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-hexylamino]propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate (PubChem CID 166979740) has the molecular formula C49H88N4O7 and a molecular weight of 845.26 g/mol. Its IUPAC name is [1-[3-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-hexylamino]propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate.

Molecular Properties

Compound Name[1-[3-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-hexylamino]propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate
PubChem CID166979740
Molecular FormulaC49H88N4O7
Molecular Weight845.26 g/mol
Exact Mass844.67
IUPAC Name[1-[3-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-hexylamino]propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1(COC(=O)CCCCCCCCCCC)CCN(C(=O)CCN(CCCCCC)CCCNc2c(N(C)C)c(=O)c2=O)CC1
InChIInChI=1S/C49H88N4O7/c1-6-9-12-15-17-19-21-23-25-29-43(55)59-40-49(41-60-44(56)30-26-24-22-20-18-16-13-10-7-2)32-38-53(39-33-49)42(54)31-37-52(35-27-14-11-8-3)36-28-34-50-45-46(51(4)5)48(58)47(45)57/h50H,6-41H2,1-5H3
InChIKeyIIEJUVNSAZDUNJ-UHFFFAOYSA-N
XLogP9.96
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.26
LogP ≤ 59.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [1-[3-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-hexylamino]propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate with MolForge

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Related Compounds

[1-[3-(dimethylamino)propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate
CID 166979757
heptadecan-9-yl 8-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 172537194
nonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]octanoate
CID 134463551
nonyl 8-[3-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 167389145
nonyl 8-[3-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 139376724
nonyl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 139376725
pentyl 4-[decyl-[4-[4-[4-[decyl-(4-oxo-4-pentoxybutyl)amino]butanoyl]piperazin-1-yl]-4-oxobutyl]amino]butanoate
CID 142498838
7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]heptyl decanoate
CID 135329693
7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]heptyl octanoate
CID 155720005
decan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate
CID 155720182
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
tert-butyl 4-[3-[di(nonyl)amino]propanoyl]piperazine-1-carboxylate
CID 129286619

Frequently Asked Questions

What is the IUPAC name of [1-[3-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-hexylamino]propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate?
The IUPAC name of [1-[3-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-hexylamino]propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate (CID 166979740) is [1-[3-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-hexylamino]propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate.
What is the SMILES notation for [1-[3-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-hexylamino]propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate?
The canonical SMILES for [1-[3-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-hexylamino]propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate is CCCCCCCCCCCC(=O)OCC1(COC(=O)CCCCCCCCCCC)CCN(C(=O)CCN(CCCCCC)CCCNc2c(N(C)C)c(=O)c2=O)CC1.
What is the InChIKey of [1-[3-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-hexylamino]propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate?
The InChIKey is IIEJUVNSAZDUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H88N4O7/c1-6-9-12-15-17-19-21-23-25-29-43(55)59-40-49(41-60-44(56)30-26-24-22-20-18-16-13-10-7-2)32-38-53(39-33-49)42(54)31-37-52(35-27-14-11-8-3)36-28-34-50-45-46(51(4)5)48(58)47(45)57/h50H,6-41H2,1-5H3.
What are the key properties of [1-[3-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-hexylamino]propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate?
[1-[3-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-hexylamino]propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate has a molecular weight of 845.26 g/mol, XLogP of 9.96, 38 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-hexylamino]propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate is sourced from PubChem (CID 166979740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).