ethyl-[1-[9-[9-(2-ethylhexanoyloxy)nonyl-(4-hydroxybutyl)amino]nonoxy]-1-oxohexan-2-yl]iodanium

C38H75INO5+ — CID 170760606

IUPACethyl-[1-[9-[9-(2-ethylhexanoyloxy)nonyl-(4-hydroxybutyl)amino]nonoxy]-1-oxohexan-2-yl]iodanium
SMILESCCCCC(CC)C(=O)OCCCCCCCCCN(CCCCO)CCCCCCCCCOC(=O)C(CCCC)[I+]CC
InChIInChI=1S/C38H75INO5/c1-5-9-27-35(7-3)37(42)44-33-25-19-15-11-13-17-21-29-40(31-23-24-32-41)30-22-18-14-12-16-20-26-34-45-38(43)36(39-8-4)28-10-6-2/h35-36,41H,5-34H2,1-4H3/q+1
InChIKeyOAAKNPCJICFCJK-UHFFFAOYSA-N
MW752.92 g/mol
LogP6.49
Rot. Bonds35

About ethyl-[1-[9-[9-(2-ethylhexanoyloxy)nonyl-(4-hydroxybutyl)amino]nonoxy]-1-oxohexan-2-yl]iodanium

ethyl-[1-[9-[9-(2-ethylhexanoyloxy)nonyl-(4-hydroxybutyl)amino]nonoxy]-1-oxohexan-2-yl]iodanium (PubChem CID 170760606) has the molecular formula C38H75INO5+ and a molecular weight of 752.92 g/mol. Its IUPAC name is ethyl-[1-[9-[9-(2-ethylhexanoyloxy)nonyl-(4-hydroxybutyl)amino]nonoxy]-1-oxohexan-2-yl]iodanium.

Molecular Properties

Compound Nameethyl-[1-[9-[9-(2-ethylhexanoyloxy)nonyl-(4-hydroxybutyl)amino]nonoxy]-1-oxohexan-2-yl]iodanium
PubChem CID170760606
Molecular FormulaC38H75INO5+
Molecular Weight752.92 g/mol
Exact Mass752.47
IUPAC Nameethyl-[1-[9-[9-(2-ethylhexanoyloxy)nonyl-(4-hydroxybutyl)amino]nonoxy]-1-oxohexan-2-yl]iodanium
SMILESCCCCC(CC)C(=O)OCCCCCCCCCN(CCCCO)CCCCCCCCCOC(=O)C(CCCC)[I+]CC
InChIInChI=1S/C38H75INO5/c1-5-9-27-35(7-3)37(42)44-33-25-19-15-11-13-17-21-29-40(31-23-24-32-41)30-22-18-14-12-16-20-26-34-45-38(43)36(39-8-4)28-10-6-2/h35-36,41H,5-34H2,1-4H3/q+1
InChIKeyOAAKNPCJICFCJK-UHFFFAOYSA-N
XLogP6.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.92
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

9-[9-(3-ethylhept-1-en-2-yloxy)nonyl-(4-hydroxybutyl)amino]nonyl 2-ethylhexanoate
CID 170567551
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
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
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate
CID 166805449
4-[(7-ethyl-6-oxopentadecyl)-(3-hydroxypropyl)amino]butyl 2-hexyldecanoate
CID 168878534
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219
8-[2-(dimethylamino)ethyl-(8-methoxyoctyl)amino]octyl 2-ethylhexanoate
CID 177144109

Frequently Asked Questions

What is the IUPAC name of ethyl-[1-[9-[9-(2-ethylhexanoyloxy)nonyl-(4-hydroxybutyl)amino]nonoxy]-1-oxohexan-2-yl]iodanium?
The IUPAC name of ethyl-[1-[9-[9-(2-ethylhexanoyloxy)nonyl-(4-hydroxybutyl)amino]nonoxy]-1-oxohexan-2-yl]iodanium (CID 170760606) is ethyl-[1-[9-[9-(2-ethylhexanoyloxy)nonyl-(4-hydroxybutyl)amino]nonoxy]-1-oxohexan-2-yl]iodanium.
What is the SMILES notation for ethyl-[1-[9-[9-(2-ethylhexanoyloxy)nonyl-(4-hydroxybutyl)amino]nonoxy]-1-oxohexan-2-yl]iodanium?
The canonical SMILES for ethyl-[1-[9-[9-(2-ethylhexanoyloxy)nonyl-(4-hydroxybutyl)amino]nonoxy]-1-oxohexan-2-yl]iodanium is CCCCC(CC)C(=O)OCCCCCCCCCN(CCCCO)CCCCCCCCCOC(=O)C(CCCC)[I+]CC.
What is the InChIKey of ethyl-[1-[9-[9-(2-ethylhexanoyloxy)nonyl-(4-hydroxybutyl)amino]nonoxy]-1-oxohexan-2-yl]iodanium?
The InChIKey is OAAKNPCJICFCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H75INO5/c1-5-9-27-35(7-3)37(42)44-33-25-19-15-11-13-17-21-29-40(31-23-24-32-41)30-22-18-14-12-16-20-26-34-45-38(43)36(39-8-4)28-10-6-2/h35-36,41H,5-34H2,1-4H3/q+1.
What are the key properties of ethyl-[1-[9-[9-(2-ethylhexanoyloxy)nonyl-(4-hydroxybutyl)amino]nonoxy]-1-oxohexan-2-yl]iodanium?
ethyl-[1-[9-[9-(2-ethylhexanoyloxy)nonyl-(4-hydroxybutyl)amino]nonoxy]-1-oxohexan-2-yl]iodanium has a molecular weight of 752.92 g/mol, XLogP of 6.49, 35 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[1-[9-[9-(2-ethylhexanoyloxy)nonyl-(4-hydroxybutyl)amino]nonoxy]-1-oxohexan-2-yl]iodanium is sourced from PubChem (CID 170760606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).