7-[6-(2-hexyldecanoyloxy)hexyl-pent-4-ynylamino]heptyl 2-hexyldecanoate

C50H95NO4 — CID 176714250

IUPAC7-[6-(2-hexyldecanoyloxy)hexyl-pent-4-ynylamino]heptyl 2-hexyldecanoate
SMILESC#CCCCN(CCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C50H95NO4/c1-6-11-16-20-23-31-40-47(38-29-18-13-8-3)49(52)54-45-36-27-22-25-34-43-51(42-33-15-10-5)44-35-26-28-37-46-55-50(53)48(39-30-19-14-9-4)41-32-24-21-17-12-7-2/h5,47-48H,6-9,11-46H2,1-4H3
InChIKeyMQHXTRVSHJFSGG-UHFFFAOYSA-N
MW774.31 g/mol
LogP14.97
Rot. Bonds44

About 7-[6-(2-hexyldecanoyloxy)hexyl-pent-4-ynylamino]heptyl 2-hexyldecanoate

7-[6-(2-hexyldecanoyloxy)hexyl-pent-4-ynylamino]heptyl 2-hexyldecanoate (PubChem CID 176714250) has the molecular formula C50H95NO4 and a molecular weight of 774.31 g/mol. Its IUPAC name is 7-[6-(2-hexyldecanoyloxy)hexyl-pent-4-ynylamino]heptyl 2-hexyldecanoate.

Molecular Properties

Compound Name7-[6-(2-hexyldecanoyloxy)hexyl-pent-4-ynylamino]heptyl 2-hexyldecanoate
PubChem CID176714250
Molecular FormulaC50H95NO4
Molecular Weight774.31 g/mol
Exact Mass773.73
IUPAC Name7-[6-(2-hexyldecanoyloxy)hexyl-pent-4-ynylamino]heptyl 2-hexyldecanoate
SMILESC#CCCCN(CCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C50H95NO4/c1-6-11-16-20-23-31-40-47(38-29-18-13-8-3)49(52)54-45-36-27-22-25-34-43-51(42-33-15-10-5)44-35-26-28-37-46-55-50(53)48(39-30-19-14-9-4)41-32-24-21-17-12-7-2/h5,47-48H,6-9,11-46H2,1-4H3
InChIKeyMQHXTRVSHJFSGG-UHFFFAOYSA-N
XLogP14.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds44
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.31
LogP ≤ 514.97
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'}

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Related Compounds

6-[hept-4-ynyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate;methane
CID 177320265
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 7-[6-(2-hexyldecanoyloxy)hexyl-pent-4-ynylamino]heptyl 2-hexyldecanoate?
The IUPAC name of 7-[6-(2-hexyldecanoyloxy)hexyl-pent-4-ynylamino]heptyl 2-hexyldecanoate (CID 176714250) is 7-[6-(2-hexyldecanoyloxy)hexyl-pent-4-ynylamino]heptyl 2-hexyldecanoate.
What is the SMILES notation for 7-[6-(2-hexyldecanoyloxy)hexyl-pent-4-ynylamino]heptyl 2-hexyldecanoate?
The canonical SMILES for 7-[6-(2-hexyldecanoyloxy)hexyl-pent-4-ynylamino]heptyl 2-hexyldecanoate is C#CCCCN(CCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 7-[6-(2-hexyldecanoyloxy)hexyl-pent-4-ynylamino]heptyl 2-hexyldecanoate?
The InChIKey is MQHXTRVSHJFSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H95NO4/c1-6-11-16-20-23-31-40-47(38-29-18-13-8-3)49(52)54-45-36-27-22-25-34-43-51(42-33-15-10-5)44-35-26-28-37-46-55-50(53)48(39-30-19-14-9-4)41-32-24-21-17-12-7-2/h5,47-48H,6-9,11-46H2,1-4H3.
What are the key properties of 7-[6-(2-hexyldecanoyloxy)hexyl-pent-4-ynylamino]heptyl 2-hexyldecanoate?
7-[6-(2-hexyldecanoyloxy)hexyl-pent-4-ynylamino]heptyl 2-hexyldecanoate has a molecular weight of 774.31 g/mol, XLogP of 14.97, 44 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(2-hexyldecanoyloxy)hexyl-pent-4-ynylamino]heptyl 2-hexyldecanoate is sourced from PubChem (CID 176714250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).