9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate

C56H112N2O4 — CID 167404985

IUPAC9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate
SMILESCCCCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCCN(CCCCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCN(C)C
InChIInChI=1S/C56H112N2O4/c1-7-11-15-19-21-24-30-38-46-54(44-36-18-14-10-4)56(60)62-52-42-34-28-23-26-32-40-48-58(50-49-57(5)6)47-39-31-25-22-27-33-41-51-61-55(59)53(43-35-17-13-9-3)45-37-29-20-16-12-8-2/h53-54H,7-52H2,1-6H3
InChIKeyVXDQDLKKOFUKIN-UHFFFAOYSA-N
MW877.52 g/mol
LogP16.85
Rot. Bonds51

About 9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate

9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate (PubChem CID 167404985) has the molecular formula C56H112N2O4 and a molecular weight of 877.52 g/mol. Its IUPAC name is 9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate.

Molecular Properties

Compound Name9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate
PubChem CID167404985
Molecular FormulaC56H112N2O4
Molecular Weight877.52 g/mol
Exact Mass876.86
IUPAC Name9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate
SMILESCCCCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCCN(CCCCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCN(C)C
InChIInChI=1S/C56H112N2O4/c1-7-11-15-19-21-24-30-38-46-54(44-36-18-14-10-4)56(60)62-52-42-34-28-23-26-32-40-48-58(50-49-57(5)6)47-39-31-25-22-27-33-41-51-61-55(59)53(43-35-17-13-9-3)45-37-29-20-16-12-8-2/h53-54H,7-52H2,1-6H3
InChIKeyVXDQDLKKOFUKIN-UHFFFAOYSA-N
XLogP16.85
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.52
LogP ≤ 516.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 166047667
6-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-[6-(2-pentyldecanoyloxy)hexyl]amino]hexyl 2-pentyldecanoate
CID 168892132
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
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-[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
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
8-[2-(dimethylamino)ethyl-(8-methoxyoctyl)amino]octyl 2-ethylhexanoate
CID 177144109
3-(dimethylamino)propyl 2-butyloctanoate
CID 139372197
9-[4-(dimethylamino)butoxy-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 134498199

Frequently Asked Questions

What is the IUPAC name of 9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate?
The IUPAC name of 9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate (CID 167404985) is 9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate.
What is the SMILES notation for 9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate?
The canonical SMILES for 9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate is CCCCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCCN(CCCCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCN(C)C.
What is the InChIKey of 9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate?
The InChIKey is VXDQDLKKOFUKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H112N2O4/c1-7-11-15-19-21-24-30-38-46-54(44-36-18-14-10-4)56(60)62-52-42-34-28-23-26-32-40-48-58(50-49-57(5)6)47-39-31-25-22-27-33-41-51-61-55(59)53(43-35-17-13-9-3)45-37-29-20-16-12-8-2/h53-54H,7-52H2,1-6H3.
What are the key properties of 9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate?
9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate has a molecular weight of 877.52 g/mol, XLogP of 16.85, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate is sourced from PubChem (CID 167404985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).