ethane;2-hexyldecyl 6-[hexyl(4-hydroxybutyl)amino]hexanoate;iodomethane;8-(methoxymethyl)heptadecane

C56H120INO4 — CID 176689604

IUPACethane;2-hexyldecyl 6-[hexyl(4-hydroxybutyl)amino]hexanoate;iodomethane;8-(methoxymethyl)heptadecane
SMILESCC.CC.CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCO)CCCCCC.CCCCCCCCCC(CCCCCCC)COC.CI
InChIInChI=1S/C32H65NO3.C19H40O.2C2H6.CH3I/c1-4-7-10-13-14-17-24-31(23-16-11-8-5-2)30-36-32(35)25-18-15-20-27-33(28-21-22-29-34)26-19-12-9-6-3;1-4-6-8-10-11-13-15-17-19(18-20-3)16-14-12-9-7-5-2;3*1-2/h31,34H,4-30H2,1-3H3;19H,4-18H2,1-3H3;2*1-2H3;1H3
InChIKeyQCAYEXYGNUDNJZ-UHFFFAOYSA-N
MW998.48 g/mol
LogP18.94
Rot. Bonds45

About ethane;2-hexyldecyl 6-[hexyl(4-hydroxybutyl)amino]hexanoate;iodomethane;8-(methoxymethyl)heptadecane

ethane;2-hexyldecyl 6-[hexyl(4-hydroxybutyl)amino]hexanoate;iodomethane;8-(methoxymethyl)heptadecane (PubChem CID 176689604) has the molecular formula C56H120INO4 and a molecular weight of 998.48 g/mol. Its IUPAC name is ethane;2-hexyldecyl 6-[hexyl(4-hydroxybutyl)amino]hexanoate;iodomethane;8-(methoxymethyl)heptadecane.

Molecular Properties

Compound Nameethane;2-hexyldecyl 6-[hexyl(4-hydroxybutyl)amino]hexanoate;iodomethane;8-(methoxymethyl)heptadecane
PubChem CID176689604
Molecular FormulaC56H120INO4
Molecular Weight998.48 g/mol
Exact Mass997.83
IUPAC Nameethane;2-hexyldecyl 6-[hexyl(4-hydroxybutyl)amino]hexanoate;iodomethane;8-(methoxymethyl)heptadecane
SMILESCC.CC.CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCO)CCCCCC.CCCCCCCCCC(CCCCCCC)COC.CI
InChIInChI=1S/C32H65NO3.C19H40O.2C2H6.CH3I/c1-4-7-10-13-14-17-24-31(23-16-11-8-5-2)30-36-32(35)25-18-15-20-27-33(28-21-22-29-34)26-19-12-9-6-3;1-4-6-8-10-11-13-15-17-19(18-20-3)16-14-12-9-7-5-2;3*1-2/h31,34H,4-30H2,1-3H3;19H,4-18H2,1-3H3;2*1-2H3;1H3
InChIKeyQCAYEXYGNUDNJZ-UHFFFAOYSA-N
XLogP18.94
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds45
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.48
LogP ≤ 518.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;2-hexyldecyl 6-[hexyl(4-hydroxybutyl)amino]hexanoate;iodomethane;8-(methoxymethyl)heptadecane with MolForge

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Related Compounds

2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
ethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane
CID 167495428
ethyl 5-[[5-(2-hexyldecoxy)-5-oxopentyl]-(4-hydroxybutyl)amino]pentanoate
CID 177063054
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate
CID 166826125
2-octyldodecyl 18-hydroxyoctadecanoate
CID 87278685
2-pentyldodecyl 4-[3-hydroxypropyl(propyl)amino]butanoate
CID 168878528
[7-[[8-(2-heptylnonoxy)-8-oxooctyl]-(4-hydroxybutyl)amino]-3,3-dimethylheptyl] decanoate
CID 176602742
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625

Frequently Asked Questions

What is the IUPAC name of ethane;2-hexyldecyl 6-[hexyl(4-hydroxybutyl)amino]hexanoate;iodomethane;8-(methoxymethyl)heptadecane?
The IUPAC name of ethane;2-hexyldecyl 6-[hexyl(4-hydroxybutyl)amino]hexanoate;iodomethane;8-(methoxymethyl)heptadecane (CID 176689604) is ethane;2-hexyldecyl 6-[hexyl(4-hydroxybutyl)amino]hexanoate;iodomethane;8-(methoxymethyl)heptadecane.
What is the SMILES notation for ethane;2-hexyldecyl 6-[hexyl(4-hydroxybutyl)amino]hexanoate;iodomethane;8-(methoxymethyl)heptadecane?
The canonical SMILES for ethane;2-hexyldecyl 6-[hexyl(4-hydroxybutyl)amino]hexanoate;iodomethane;8-(methoxymethyl)heptadecane is CC.CC.CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCO)CCCCCC.CCCCCCCCCC(CCCCCCC)COC.CI.
What is the InChIKey of ethane;2-hexyldecyl 6-[hexyl(4-hydroxybutyl)amino]hexanoate;iodomethane;8-(methoxymethyl)heptadecane?
The InChIKey is QCAYEXYGNUDNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H65NO3.C19H40O.2C2H6.CH3I/c1-4-7-10-13-14-17-24-31(23-16-11-8-5-2)30-36-32(35)25-18-15-20-27-33(28-21-22-29-34)26-19-12-9-6-3;1-4-6-8-10-11-13-15-17-19(18-20-3)16-14-12-9-7-5-2;3*1-2/h31,34H,4-30H2,1-3H3;19H,4-18H2,1-3H3;2*1-2H3;1H3.
What are the key properties of ethane;2-hexyldecyl 6-[hexyl(4-hydroxybutyl)amino]hexanoate;iodomethane;8-(methoxymethyl)heptadecane?
ethane;2-hexyldecyl 6-[hexyl(4-hydroxybutyl)amino]hexanoate;iodomethane;8-(methoxymethyl)heptadecane has a molecular weight of 998.48 g/mol, XLogP of 18.94, 45 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-hexyldecyl 6-[hexyl(4-hydroxybutyl)amino]hexanoate;iodomethane;8-(methoxymethyl)heptadecane is sourced from PubChem (CID 176689604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).