[1-[6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanoyloxy)hexyl]amino]hexoxy]-2-hexyldecylidene]oxidanium

C50H98NO6+ — CID 176691211

IUPAC[1-[6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanoyloxy)hexyl]amino]hexoxy]-2-hexyldecylidene]oxidanium
SMILES[H]/[O+]=C(\OCCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCC(=O)OCC)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C50H97NO6/c1-6-11-15-19-21-29-38-46(36-27-17-13-8-3)49(53)56-44-33-25-23-31-41-51(43-35-40-48(52)55-10-5)42-32-24-26-34-45-57-50(54)47(37-28-18-14-9-4)39-30-22-20-16-12-7-2/h46-47H,6-45H2,1-5H3/p+1
InChIKeyVRMGPBIVNIRKNN-UHFFFAOYSA-O
MW809.33 g/mol
LogP14.49
Rot. Bonds45

About [1-[6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanoyloxy)hexyl]amino]hexoxy]-2-hexyldecylidene]oxidanium

[1-[6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanoyloxy)hexyl]amino]hexoxy]-2-hexyldecylidene]oxidanium (PubChem CID 176691211) has the molecular formula C50H98NO6+ and a molecular weight of 809.33 g/mol. Its IUPAC name is [1-[6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanoyloxy)hexyl]amino]hexoxy]-2-hexyldecylidene]oxidanium.

Molecular Properties

Compound Name[1-[6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanoyloxy)hexyl]amino]hexoxy]-2-hexyldecylidene]oxidanium
PubChem CID176691211
Molecular FormulaC50H98NO6+
Molecular Weight809.33 g/mol
Exact Mass808.74
IUPAC Name[1-[6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanoyloxy)hexyl]amino]hexoxy]-2-hexyldecylidene]oxidanium
SMILES[H]/[O+]=C(\OCCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCC(=O)OCC)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C50H97NO6/c1-6-11-15-19-21-29-38-46(36-27-17-13-8-3)49(53)56-44-33-25-23-31-41-51(43-35-40-48(52)55-10-5)42-32-24-26-34-45-57-50(54)47(37-28-18-14-9-4)39-30-22-20-16-12-7-2/h46-47H,6-45H2,1-5H3/p+1
InChIKeyVRMGPBIVNIRKNN-UHFFFAOYSA-O
XLogP14.49
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.33
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanethioyloxy)hexyl]amino]hexyl 2-hexyldecanoate
CID 168878532
6-[6-(2-hexyldecanoyloxy)hexyl-(4-oxo-4-propoxybutyl)amino]hexyl 2-hexyldodecanoate
CID 170022954
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219
4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
CID 166170755
7-[2-hydroxyethyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 146564455
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
CID 126697497
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496
6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate
CID 177064218
9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 166047667
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
6-[3-[2-(2-ethoxyethoxy)ethoxy]propyl-[6-(2-octyldecanoyloxy)hexyl]amino]hexyl 2-octyldecanoate
CID 170389646
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856

Frequently Asked Questions

What is the IUPAC name of [1-[6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanoyloxy)hexyl]amino]hexoxy]-2-hexyldecylidene]oxidanium?
The IUPAC name of [1-[6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanoyloxy)hexyl]amino]hexoxy]-2-hexyldecylidene]oxidanium (CID 176691211) is [1-[6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanoyloxy)hexyl]amino]hexoxy]-2-hexyldecylidene]oxidanium.
What is the SMILES notation for [1-[6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanoyloxy)hexyl]amino]hexoxy]-2-hexyldecylidene]oxidanium?
The canonical SMILES for [1-[6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanoyloxy)hexyl]amino]hexoxy]-2-hexyldecylidene]oxidanium is [H]/[O+]=C(\OCCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCC(=O)OCC)C(CCCCCC)CCCCCCCC.
What is the InChIKey of [1-[6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanoyloxy)hexyl]amino]hexoxy]-2-hexyldecylidene]oxidanium?
The InChIKey is VRMGPBIVNIRKNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H97NO6/c1-6-11-15-19-21-29-38-46(36-27-17-13-8-3)49(53)56-44-33-25-23-31-41-51(43-35-40-48(52)55-10-5)42-32-24-26-34-45-57-50(54)47(37-28-18-14-9-4)39-30-22-20-16-12-7-2/h46-47H,6-45H2,1-5H3/p+1.
What are the key properties of [1-[6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanoyloxy)hexyl]amino]hexoxy]-2-hexyldecylidene]oxidanium?
[1-[6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanoyloxy)hexyl]amino]hexoxy]-2-hexyldecylidene]oxidanium has a molecular weight of 809.33 g/mol, XLogP of 14.49, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanoyloxy)hexyl]amino]hexoxy]-2-hexyldecylidene]oxidanium is sourced from PubChem (CID 176691211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).