hydroxy-dimethyl-[5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]pentan-2-yl]azanium

C13H29N2O7+ — CID 18635688

IUPAChydroxy-dimethyl-[5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]pentan-2-yl]azanium
SMILESCC(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[N+](C)(C)O
InChIInChI=1S/C13H28N2O7/c1-8(15(2,3)22)5-4-6-14-13(21)12(20)11(19)10(18)9(17)7-16/h8-12,16-20,22H,4-7H2,1-3H3/p+1/t8?,9-,10-,11+,12-/m1/s1
InChIKeyJCGMMAZDZFMAMM-IPDPYQKTSA-O
MW325.38 g/mol
LogP-2.83
Rot. Bonds10

About hydroxy-dimethyl-[5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]pentan-2-yl]azanium

hydroxy-dimethyl-[5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]pentan-2-yl]azanium (PubChem CID 18635688) has the molecular formula C13H29N2O7+ and a molecular weight of 325.38 g/mol. Its IUPAC name is hydroxy-dimethyl-[5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]pentan-2-yl]azanium.

Molecular Properties

Compound Namehydroxy-dimethyl-[5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]pentan-2-yl]azanium
PubChem CID18635688
Molecular FormulaC13H29N2O7+
Molecular Weight325.38 g/mol
Exact Mass325.20
IUPAC Namehydroxy-dimethyl-[5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]pentan-2-yl]azanium
SMILESCC(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[N+](C)(C)O
InChIInChI=1S/C13H28N2O7/c1-8(15(2,3)22)5-4-6-14-13(21)12(20)11(19)10(18)9(17)7-16/h8-12,16-20,22H,4-7H2,1-3H3/p+1/t8?,9-,10-,11+,12-/m1/s1
InChIKeyJCGMMAZDZFMAMM-IPDPYQKTSA-O
XLogP-2.83
TPSA150.48 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.38
LogP ≤ 5-2.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze hydroxy-dimethyl-[5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]pentan-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

(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
2,3,4,5,6-pentahydroxy-N-(3-methylbutyl)hexanamide
CID 135157558
(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,3R,4R,5R,6S)-N-butyl-2,3,4,5,6,7-hexahydroxyheptanamide
CID 124819757
N-(3-aminopropyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 23193776
(2S,4S,5R)-N-(4-aminobutyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 89146863
N-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide
CID 88861881
(2R,3S,4R,5R)-N-(5-aminopentyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 102510568
N-(2-bromoethyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 117069356
(3S,4R)-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide
CID 138650369
ethane;N-ethyl-2,3,4,5,6-pentahydroxyhexanamide
CID 144926346
dodecyl-(2-hydroxyethyl)-methyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]azanium
CID 175685350

Frequently Asked Questions

What is the IUPAC name of hydroxy-dimethyl-[5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]pentan-2-yl]azanium?
The IUPAC name of hydroxy-dimethyl-[5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]pentan-2-yl]azanium (CID 18635688) is hydroxy-dimethyl-[5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]pentan-2-yl]azanium.
What is the SMILES notation for hydroxy-dimethyl-[5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]pentan-2-yl]azanium?
The canonical SMILES for hydroxy-dimethyl-[5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]pentan-2-yl]azanium is CC(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[N+](C)(C)O.
What is the InChIKey of hydroxy-dimethyl-[5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]pentan-2-yl]azanium?
The InChIKey is JCGMMAZDZFMAMM-IPDPYQKTSA-O. The full InChI is InChI=1S/C13H28N2O7/c1-8(15(2,3)22)5-4-6-14-13(21)12(20)11(19)10(18)9(17)7-16/h8-12,16-20,22H,4-7H2,1-3H3/p+1/t8?,9-,10-,11+,12-/m1/s1.
What are the key properties of hydroxy-dimethyl-[5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]pentan-2-yl]azanium?
hydroxy-dimethyl-[5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]pentan-2-yl]azanium has a molecular weight of 325.38 g/mol, XLogP of -2.83, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-dimethyl-[5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]pentan-2-yl]azanium is sourced from PubChem (CID 18635688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).