6-[hept-4-ynyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate;methane

C52H101NO4 — CID 177320265

IUPAC6-[hept-4-ynyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate;methane
SMILESC.CCC#CCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C51H97NO4.CH4/c1-6-11-16-21-23-32-41-48(39-30-19-14-9-4)50(53)55-46-37-28-26-35-44-52(43-34-25-18-13-8-3)45-36-27-29-38-47-56-51(54)49(40-31-20-15-10-5)42-33-24-22-17-12-7-2;/h48-49H,6-12,14-17,19-47H2,1-5H3;1H4
InChIKeyOVOQUXSCQMRKAT-UHFFFAOYSA-N
MW804.38 g/mol
LogP16.00
Rot. Bonds43

About 6-[hept-4-ynyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate;methane

6-[hept-4-ynyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate;methane (PubChem CID 177320265) has the molecular formula C52H101NO4 and a molecular weight of 804.38 g/mol. Its IUPAC name is 6-[hept-4-ynyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate;methane.

Molecular Properties

Compound Name6-[hept-4-ynyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate;methane
PubChem CID177320265
Molecular FormulaC52H101NO4
Molecular Weight804.38 g/mol
Exact Mass803.77
IUPAC Name6-[hept-4-ynyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate;methane
SMILESC.CCC#CCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C51H97NO4.CH4/c1-6-11-16-21-23-32-41-48(39-30-19-14-9-4)50(53)55-46-37-28-26-35-44-52(43-34-25-18-13-8-3)45-36-27-29-38-47-56-51(54)49(40-31-20-15-10-5)42-33-24-22-17-12-7-2;/h48-49H,6-12,14-17,19-47H2,1-5H3;1H4
InChIKeyOVOQUXSCQMRKAT-UHFFFAOYSA-N
XLogP16.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds43
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.38
LogP ≤ 516.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[hept-4-ynyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate;methane with MolForge

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Related Compounds

7-[6-(2-hexyldecanoyloxy)hexyl-pent-4-ynylamino]heptyl 2-hexyldecanoate
CID 176714250
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate
CID 167404985
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
ethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate
CID 176680676
9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 166047667
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542

Frequently Asked Questions

What is the IUPAC name of 6-[hept-4-ynyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate;methane?
The IUPAC name of 6-[hept-4-ynyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate;methane (CID 177320265) is 6-[hept-4-ynyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate;methane.
What is the SMILES notation for 6-[hept-4-ynyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate;methane?
The canonical SMILES for 6-[hept-4-ynyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate;methane is C.CCC#CCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 6-[hept-4-ynyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate;methane?
The InChIKey is OVOQUXSCQMRKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H97NO4.CH4/c1-6-11-16-21-23-32-41-48(39-30-19-14-9-4)50(53)55-46-37-28-26-35-44-52(43-34-25-18-13-8-3)45-36-27-29-38-47-56-51(54)49(40-31-20-15-10-5)42-33-24-22-17-12-7-2;/h48-49H,6-12,14-17,19-47H2,1-5H3;1H4.
What are the key properties of 6-[hept-4-ynyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate;methane?
6-[hept-4-ynyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate;methane has a molecular weight of 804.38 g/mol, XLogP of 16.00, 43 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hept-4-ynyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate;methane is sourced from PubChem (CID 177320265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).