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

C33H66NO7+ — CID 54448926

IUPACdidodecyl-ethoxycarbonyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium
SMILESCCCCCCCCCCCC[N+](CCCCCCCCCCCC)(C(=O)OCC)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C33H66NO7/c1-4-7-9-11-13-15-17-19-21-23-25-34(33(39)40-6-3,26-24-22-20-18-16-14-12-10-8-5-2)32-31(38)30(37)29(36)28(27-35)41-32/h28-32,35-38H,4-27H2,1-3H3/q+1/t28-,29-,30+,31-,32?/m1/s1
InChIKeyPPGRVVISBCIAGM-MDKHBBSCSA-N
MW588.89 g/mol
LogP6.60
Rot. Bonds25

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

didodecyl-ethoxycarbonyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium (PubChem CID 54448926) has the molecular formula C33H66NO7+ and a molecular weight of 588.89 g/mol. Its IUPAC name is didodecyl-ethoxycarbonyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium.

Molecular Properties

Compound Namedidodecyl-ethoxycarbonyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium
PubChem CID54448926
Molecular FormulaC33H66NO7+
Molecular Weight588.89 g/mol
Exact Mass588.48
IUPAC Namedidodecyl-ethoxycarbonyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium
SMILESCCCCCCCCCCCC[N+](CCCCCCCCCCCC)(C(=O)OCC)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C33H66NO7/c1-4-7-9-11-13-15-17-19-21-23-25-34(33(39)40-6-3,26-24-22-20-18-16-14-12-10-8-5-2)32-31(38)30(37)29(36)28(27-35)41-32/h28-32,35-38H,4-27H2,1-3H3/q+1/t28-,29-,30+,31-,32?/m1/s1
InChIKeyPPGRVVISBCIAGM-MDKHBBSCSA-N
XLogP6.60
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.89
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze didodecyl-ethoxycarbonyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethoxycarbonyl-[2-(2-ethoxyethoxy)ethyl]-octadecyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium
CID 54293960
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
ethyl N-octadecyl-N-[10-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decyl]carbamate
CID 18601736
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
(3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol
CID 158921249
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
ethyl N-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate
CID 7628008

Frequently Asked Questions

What is the IUPAC name of didodecyl-ethoxycarbonyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium?
The IUPAC name of didodecyl-ethoxycarbonyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium (CID 54448926) is didodecyl-ethoxycarbonyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium.
What is the SMILES notation for didodecyl-ethoxycarbonyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium?
The canonical SMILES for didodecyl-ethoxycarbonyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium is CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(C(=O)OCC)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of didodecyl-ethoxycarbonyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium?
The InChIKey is PPGRVVISBCIAGM-MDKHBBSCSA-N. The full InChI is InChI=1S/C33H66NO7/c1-4-7-9-11-13-15-17-19-21-23-25-34(33(39)40-6-3,26-24-22-20-18-16-14-12-10-8-5-2)32-31(38)30(37)29(36)28(27-35)41-32/h28-32,35-38H,4-27H2,1-3H3/q+1/t28-,29-,30+,31-,32?/m1/s1.
What are the key properties of didodecyl-ethoxycarbonyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium?
didodecyl-ethoxycarbonyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium has a molecular weight of 588.89 g/mol, XLogP of 6.60, 25 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl-ethoxycarbonyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium is sourced from PubChem (CID 54448926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).