ethoxycarbonyl-[2-(2-ethoxyethoxy)ethyl]-octadecyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium

C33H66NO9+ — CID 54293960

IUPACethoxycarbonyl-[2-(2-ethoxyethoxy)ethyl]-octadecyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](CCOCCOCC)(C(=O)OCC)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C33H66NO9/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(33(39)42-6-3,23-24-41-26-25-40-5-2)32-31(38)30(37)29(36)28(27-35)43-32/h28-32,35-38H,4-27H2,1-3H3/q+1/t28-,29-,30+,31-,32?,34?/m1/s1
InChIKeyCIJAGENJUXGIFD-IDSHZAJASA-N
MW620.89 g/mol
LogP5.07
Rot. Bonds27

About ethoxycarbonyl-[2-(2-ethoxyethoxy)ethyl]-octadecyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium

ethoxycarbonyl-[2-(2-ethoxyethoxy)ethyl]-octadecyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium (PubChem CID 54293960) has the molecular formula C33H66NO9+ and a molecular weight of 620.89 g/mol. Its IUPAC name is ethoxycarbonyl-[2-(2-ethoxyethoxy)ethyl]-octadecyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium.

Molecular Properties

Compound Nameethoxycarbonyl-[2-(2-ethoxyethoxy)ethyl]-octadecyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium
PubChem CID54293960
Molecular FormulaC33H66NO9+
Molecular Weight620.89 g/mol
Exact Mass620.47
IUPAC Nameethoxycarbonyl-[2-(2-ethoxyethoxy)ethyl]-octadecyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](CCOCCOCC)(C(=O)OCC)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C33H66NO9/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(33(39)42-6-3,23-24-41-26-25-40-5-2)32-31(38)30(37)29(36)28(27-35)43-32/h28-32,35-38H,4-27H2,1-3H3/q+1/t28-,29-,30+,31-,32?,34?/m1/s1
InChIKeyCIJAGENJUXGIFD-IDSHZAJASA-N
XLogP5.07
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.89
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

didodecyl-ethoxycarbonyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium
CID 54448926
ethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 59036373
ethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate
CID 134517608
ethyl 2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate
CID 134515281
(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-(2-hexadecoxyethoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69103773
ethyl N-octadecyl-N-[10-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decyl]carbamate
CID 18601736
(2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol
CID 22213643
hexadecyl-dimethyl-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]azanium
CID 102577498
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol
CID 91217926
2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73150554
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octadecoxyoxan-3-yl]acetamide
CID 22465082
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide
CID 125463198

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl-[2-(2-ethoxyethoxy)ethyl]-octadecyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium?
The IUPAC name of ethoxycarbonyl-[2-(2-ethoxyethoxy)ethyl]-octadecyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium (CID 54293960) is ethoxycarbonyl-[2-(2-ethoxyethoxy)ethyl]-octadecyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium.
What is the SMILES notation for ethoxycarbonyl-[2-(2-ethoxyethoxy)ethyl]-octadecyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium?
The canonical SMILES for ethoxycarbonyl-[2-(2-ethoxyethoxy)ethyl]-octadecyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium is CCCCCCCCCCCCCCCCCC[N+](CCOCCOCC)(C(=O)OCC)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of ethoxycarbonyl-[2-(2-ethoxyethoxy)ethyl]-octadecyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium?
The InChIKey is CIJAGENJUXGIFD-IDSHZAJASA-N. The full InChI is InChI=1S/C33H66NO9/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(33(39)42-6-3,23-24-41-26-25-40-5-2)32-31(38)30(37)29(36)28(27-35)43-32/h28-32,35-38H,4-27H2,1-3H3/q+1/t28-,29-,30+,31-,32?,34?/m1/s1.
What are the key properties of ethoxycarbonyl-[2-(2-ethoxyethoxy)ethyl]-octadecyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium?
ethoxycarbonyl-[2-(2-ethoxyethoxy)ethyl]-octadecyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium has a molecular weight of 620.89 g/mol, XLogP of 5.07, 27 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl-[2-(2-ethoxyethoxy)ethyl]-octadecyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium is sourced from PubChem (CID 54293960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).