9-[4-(dimethylamino)butoxy-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate

C56H112N2O5 — CID 134498199

IUPAC9-[4-(dimethylamino)butoxy-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCCN(CCCCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)OCCCCN(C)C
InChIInChI=1S/C56H112N2O5/c1-7-11-15-19-27-35-45-53(43-33-17-13-9-3)55(59)61-50-40-31-25-21-23-29-37-48-58(63-52-42-39-47-57(5)6)49-38-30-24-22-26-32-41-51-62-56(60)54(44-34-18-14-10-4)46-36-28-20-16-12-8-2/h53-54H,7-52H2,1-6H3
InChIKeyHCRPVQUQTBJXRD-UHFFFAOYSA-N
MW893.52 g/mol
LogP16.78
Rot. Bonds52

About 9-[4-(dimethylamino)butoxy-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate

9-[4-(dimethylamino)butoxy-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate (PubChem CID 134498199) has the molecular formula C56H112N2O5 and a molecular weight of 893.52 g/mol. Its IUPAC name is 9-[4-(dimethylamino)butoxy-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate.

Molecular Properties

Compound Name9-[4-(dimethylamino)butoxy-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
PubChem CID134498199
Molecular FormulaC56H112N2O5
Molecular Weight893.52 g/mol
Exact Mass892.86
IUPAC Name9-[4-(dimethylamino)butoxy-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCCN(CCCCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)OCCCCN(C)C
InChIInChI=1S/C56H112N2O5/c1-7-11-15-19-27-35-45-53(43-33-17-13-9-3)55(59)61-50-40-31-25-21-23-29-37-48-58(63-52-42-39-47-57(5)6)49-38-30-24-22-26-32-41-51-62-56(60)54(44-34-18-14-10-4)46-36-28-20-16-12-8-2/h53-54H,7-52H2,1-6H3
InChIKeyHCRPVQUQTBJXRD-UHFFFAOYSA-N
XLogP16.78
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds52
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.52
LogP ≤ 516.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)propyl 2-butyloctanoate
CID 139372197
3-(dimethylamino)propyl 2-butylheptanoate
CID 90858053
9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate
CID 167404985
[10-[3-(dimethylamino)propyl-heptylcarbamoyl]-19-(2-hexyloctanoyloxy)nonadecyl] 2-hexyloctanoate
CID 164934108
8-[heptyl(propanoyloxy)amino]octyl 2-butyloctanoate
CID 166072902
decyl 2-hexyltetradecanoate
CID 57466026
decyl 2-octyltetradecanoate
CID 87368194
tridecyl 2-hexadecylicosanoate
CID 159510432
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexylpentadecanoate
CID 175318740

Frequently Asked Questions

What is the IUPAC name of 9-[4-(dimethylamino)butoxy-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate?
The IUPAC name of 9-[4-(dimethylamino)butoxy-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate (CID 134498199) is 9-[4-(dimethylamino)butoxy-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate.
What is the SMILES notation for 9-[4-(dimethylamino)butoxy-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate?
The canonical SMILES for 9-[4-(dimethylamino)butoxy-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCCN(CCCCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)OCCCCN(C)C.
What is the InChIKey of 9-[4-(dimethylamino)butoxy-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate?
The InChIKey is HCRPVQUQTBJXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H112N2O5/c1-7-11-15-19-27-35-45-53(43-33-17-13-9-3)55(59)61-50-40-31-25-21-23-29-37-48-58(63-52-42-39-47-57(5)6)49-38-30-24-22-26-32-41-51-62-56(60)54(44-34-18-14-10-4)46-36-28-20-16-12-8-2/h53-54H,7-52H2,1-6H3.
What are the key properties of 9-[4-(dimethylamino)butoxy-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate?
9-[4-(dimethylamino)butoxy-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate has a molecular weight of 893.52 g/mol, XLogP of 16.78, 52 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(dimethylamino)butoxy-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate is sourced from PubChem (CID 134498199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).