heptadecan-9-yl 8-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate

C51H95N3O6 — CID 172537194

IUPACheptadecan-9-yl 8-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNc1c(N(C)C)c(=O)c1=O
InChIInChI=1S/C51H95N3O6/c1-6-9-12-15-18-19-20-26-34-44-59-46(55)38-31-27-33-42-54(43-35-40-52-48-49(53(4)5)51(58)50(48)57)41-32-25-21-24-30-39-47(56)60-45(36-28-22-16-13-10-7-2)37-29-23-17-14-11-8-3/h45,52H,6-44H2,1-5H3
InChIKeyMJNHPGWAKNBQEI-UHFFFAOYSA-N
MW846.34 g/mol
LogP12.84
Rot. Bonds45

About heptadecan-9-yl 8-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate

heptadecan-9-yl 8-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate (PubChem CID 172537194) has the molecular formula C51H95N3O6 and a molecular weight of 846.34 g/mol. Its IUPAC name is heptadecan-9-yl 8-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
PubChem CID172537194
Molecular FormulaC51H95N3O6
Molecular Weight846.34 g/mol
Exact Mass845.72
IUPAC Nameheptadecan-9-yl 8-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNc1c(N(C)C)c(=O)c1=O
InChIInChI=1S/C51H95N3O6/c1-6-9-12-15-18-19-20-26-34-44-59-46(55)38-31-27-33-42-54(43-35-40-52-48-49(53(4)5)51(58)50(48)57)41-32-25-21-24-30-39-47(56)60-45(36-28-22-16-13-10-7-2)37-29-23-17-14-11-8-3/h45,52H,6-44H2,1-5H3
InChIKeyMJNHPGWAKNBQEI-UHFFFAOYSA-N
XLogP12.84
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds45
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.34
LogP ≤ 512.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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
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
nonyl 8-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 139376669
dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]hexyl]propanedioate
CID 171795852
decan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate
CID 155720182
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate (CID 172537194) is heptadecan-9-yl 8-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate is CCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNc1c(N(C)C)c(=O)c1=O.
What is the InChIKey of heptadecan-9-yl 8-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The InChIKey is MJNHPGWAKNBQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H95N3O6/c1-6-9-12-15-18-19-20-26-34-44-59-46(55)38-31-27-33-42-54(43-35-40-52-48-49(53(4)5)51(58)50(48)57)41-32-25-21-24-30-39-47(56)60-45(36-28-22-16-13-10-7-2)37-29-23-17-14-11-8-3/h45,52H,6-44H2,1-5H3.
What are the key properties of heptadecan-9-yl 8-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
heptadecan-9-yl 8-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate has a molecular weight of 846.34 g/mol, XLogP of 12.84, 45 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate is sourced from PubChem (CID 172537194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).