4-hexyldecyl 6-[[4-(dimethylamino)-3-hydroxybutyl]-[6-(4-hexyldecoxy)-6-oxohexyl]amino]hexanoate

C50H100N2O5 — CID 168891982

IUPAC4-hexyldecyl 6-[[4-(dimethylamino)-3-hydroxybutyl]-[6-(4-hexyldecoxy)-6-oxohexyl]amino]hexanoate
SMILESCCCCCCC(CCCCCC)CCCOC(=O)CCCCCN(CCCCCC(=O)OCCCC(CCCCCC)CCCCCC)CCC(O)CN(C)C
InChIInChI=1S/C50H100N2O5/c1-7-11-15-21-31-46(32-22-16-12-8-2)35-29-43-56-49(54)37-25-19-27-40-52(42-39-48(53)45-51(5)6)41-28-20-26-38-50(55)57-44-30-36-47(33-23-17-13-9-3)34-24-18-14-10-4/h46-48,53H,7-45H2,1-6H3
InChIKeyGEURNUCMWGQLQO-UHFFFAOYSA-N
MW809.36 g/mol
LogP13.48
Rot. Bonds45

About 4-hexyldecyl 6-[[4-(dimethylamino)-3-hydroxybutyl]-[6-(4-hexyldecoxy)-6-oxohexyl]amino]hexanoate

4-hexyldecyl 6-[[4-(dimethylamino)-3-hydroxybutyl]-[6-(4-hexyldecoxy)-6-oxohexyl]amino]hexanoate (PubChem CID 168891982) has the molecular formula C50H100N2O5 and a molecular weight of 809.36 g/mol. Its IUPAC name is 4-hexyldecyl 6-[[4-(dimethylamino)-3-hydroxybutyl]-[6-(4-hexyldecoxy)-6-oxohexyl]amino]hexanoate.

Molecular Properties

Compound Name4-hexyldecyl 6-[[4-(dimethylamino)-3-hydroxybutyl]-[6-(4-hexyldecoxy)-6-oxohexyl]amino]hexanoate
PubChem CID168891982
Molecular FormulaC50H100N2O5
Molecular Weight809.36 g/mol
Exact Mass808.76
IUPAC Name4-hexyldecyl 6-[[4-(dimethylamino)-3-hydroxybutyl]-[6-(4-hexyldecoxy)-6-oxohexyl]amino]hexanoate
SMILESCCCCCCC(CCCCCC)CCCOC(=O)CCCCCN(CCCCCC(=O)OCCCC(CCCCCC)CCCCCC)CCC(O)CN(C)C
InChIInChI=1S/C50H100N2O5/c1-7-11-15-21-31-46(32-22-16-12-8-2)35-29-43-56-49(54)37-25-19-27-40-52(42-39-48(53)45-51(5)6)41-28-20-26-38-50(55)57-44-30-36-47(33-23-17-13-9-3)34-24-18-14-10-4/h46-48,53H,7-45H2,1-6H3
InChIKeyGEURNUCMWGQLQO-UHFFFAOYSA-N
XLogP13.48
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.36
LogP ≤ 513.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-hexyldecyl 6-[[4-(dimethylamino)-3-hydroxybutyl]-[6-(4-hexyldecoxy)-6-oxohexyl]amino]hexanoate with MolForge

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Related Compounds

bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 168894562
4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 176630385
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate
CID 177226782
3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate
CID 171564238
3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 171564266
4-hexyldecyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-(4-hexyldecoxy)-8-oxooctyl]amino]octanoate
CID 168891963
4-pentylnonyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoate
CID 168892108
6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
CID 171564272
4-butyldecyl formate;4-butyldecyl 7-[2-hydroxyheptyl(5-hydroxypentyl)amino]heptanoate
CID 171564291

Frequently Asked Questions

What is the IUPAC name of 4-hexyldecyl 6-[[4-(dimethylamino)-3-hydroxybutyl]-[6-(4-hexyldecoxy)-6-oxohexyl]amino]hexanoate?
The IUPAC name of 4-hexyldecyl 6-[[4-(dimethylamino)-3-hydroxybutyl]-[6-(4-hexyldecoxy)-6-oxohexyl]amino]hexanoate (CID 168891982) is 4-hexyldecyl 6-[[4-(dimethylamino)-3-hydroxybutyl]-[6-(4-hexyldecoxy)-6-oxohexyl]amino]hexanoate.
What is the SMILES notation for 4-hexyldecyl 6-[[4-(dimethylamino)-3-hydroxybutyl]-[6-(4-hexyldecoxy)-6-oxohexyl]amino]hexanoate?
The canonical SMILES for 4-hexyldecyl 6-[[4-(dimethylamino)-3-hydroxybutyl]-[6-(4-hexyldecoxy)-6-oxohexyl]amino]hexanoate is CCCCCCC(CCCCCC)CCCOC(=O)CCCCCN(CCCCCC(=O)OCCCC(CCCCCC)CCCCCC)CCC(O)CN(C)C.
What is the InChIKey of 4-hexyldecyl 6-[[4-(dimethylamino)-3-hydroxybutyl]-[6-(4-hexyldecoxy)-6-oxohexyl]amino]hexanoate?
The InChIKey is GEURNUCMWGQLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H100N2O5/c1-7-11-15-21-31-46(32-22-16-12-8-2)35-29-43-56-49(54)37-25-19-27-40-52(42-39-48(53)45-51(5)6)41-28-20-26-38-50(55)57-44-30-36-47(33-23-17-13-9-3)34-24-18-14-10-4/h46-48,53H,7-45H2,1-6H3.
What are the key properties of 4-hexyldecyl 6-[[4-(dimethylamino)-3-hydroxybutyl]-[6-(4-hexyldecoxy)-6-oxohexyl]amino]hexanoate?
4-hexyldecyl 6-[[4-(dimethylamino)-3-hydroxybutyl]-[6-(4-hexyldecoxy)-6-oxohexyl]amino]hexanoate has a molecular weight of 809.36 g/mol, XLogP of 13.48, 45 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyldecyl 6-[[4-(dimethylamino)-3-hydroxybutyl]-[6-(4-hexyldecoxy)-6-oxohexyl]amino]hexanoate is sourced from PubChem (CID 168891982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).