dodecyl-(2-hydroxyethyl)-methyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]azanium

C24H51N2O7+ — CID 175685350

IUPACdodecyl-(2-hydroxyethyl)-methyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]azanium
SMILESCCCCCCCCCCCC[N+](C)(CCO)CCCNC(=O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C24H50N2O7/c1-3-4-5-6-7-8-9-10-11-12-15-26(2,17-18-27)16-13-14-25-24(33)23(32)22(31)21(30)20(29)19-28/h20-23,27-32H,3-19H2,1-2H3/p+1
InChIKeyPYEGWOQNUDZPHR-UHFFFAOYSA-O
MW479.68 g/mol
LogP0.29
Rot. Bonds22

About dodecyl-(2-hydroxyethyl)-methyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]azanium

dodecyl-(2-hydroxyethyl)-methyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]azanium (PubChem CID 175685350) has the molecular formula C24H51N2O7+ and a molecular weight of 479.68 g/mol. Its IUPAC name is dodecyl-(2-hydroxyethyl)-methyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]azanium.

Molecular Properties

Compound Namedodecyl-(2-hydroxyethyl)-methyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]azanium
PubChem CID175685350
Molecular FormulaC24H51N2O7+
Molecular Weight479.68 g/mol
Exact Mass479.37
IUPAC Namedodecyl-(2-hydroxyethyl)-methyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]azanium
SMILESCCCCCCCCCCCC[N+](C)(CCO)CCCNC(=O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C24H50N2O7/c1-3-4-5-6-7-8-9-10-11-12-15-26(2,17-18-27)16-13-14-25-24(33)23(32)22(31)21(30)20(29)19-28/h20-23,27-32H,3-19H2,1-2H3/p+1
InChIKeyPYEGWOQNUDZPHR-UHFFFAOYSA-O
XLogP0.29
TPSA150.48 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.68
LogP ≤ 50.29
H-Bond Donors ≤ 57
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'}

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Related Compounds

(2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide
CID 175982166
(2R,3R,4R,5R,6S)-N-butyl-2,3,4,5,6,7-hexahydroxyheptanamide
CID 124819757
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-(3-undecoxypropyl)hexanamide
CID 172548270
(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide
CID 14403953
(2R,3S,4R,5R)-N-[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide
CID 132569626
(2R,3R,4S,5R,6R)-N-[2-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide
CID 102513201
(2R,3S,4R,5R)-N-(5-aminopentyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 102510568
hexyl-(2-hydroxyethyl)-methyl-pentylazanium
CID 139954665
N-[2-[[(2R,3R,4R)-2,3,4,5-tetrahydroxypentanoyl]amino]ethyl]decanamide
CID 57405064
N-[2-[[(2R,3R,4R)-2,3,4,5-tetrahydroxypentanoyl]amino]ethyl]tetradecanamide
CID 57405062
decyl(trimethyl)azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 139993076
N-(3-aminopropyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 23193776

Frequently Asked Questions

What is the IUPAC name of dodecyl-(2-hydroxyethyl)-methyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]azanium?
The IUPAC name of dodecyl-(2-hydroxyethyl)-methyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]azanium (CID 175685350) is dodecyl-(2-hydroxyethyl)-methyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]azanium.
What is the SMILES notation for dodecyl-(2-hydroxyethyl)-methyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]azanium?
The canonical SMILES for dodecyl-(2-hydroxyethyl)-methyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]azanium is CCCCCCCCCCCC[N+](C)(CCO)CCCNC(=O)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of dodecyl-(2-hydroxyethyl)-methyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]azanium?
The InChIKey is PYEGWOQNUDZPHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H50N2O7/c1-3-4-5-6-7-8-9-10-11-12-15-26(2,17-18-27)16-13-14-25-24(33)23(32)22(31)21(30)20(29)19-28/h20-23,27-32H,3-19H2,1-2H3/p+1.
What are the key properties of dodecyl-(2-hydroxyethyl)-methyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]azanium?
dodecyl-(2-hydroxyethyl)-methyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]azanium has a molecular weight of 479.68 g/mol, XLogP of 0.29, 22 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-(2-hydroxyethyl)-methyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]azanium is sourced from PubChem (CID 175685350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).