trimethyl-[2-oxo-2-[2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]ethyl]azanium chloride

C11H24ClN3O6 — CID 131884104

IUPACtrimethyl-[2-oxo-2-[2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]ethyl]azanium chloride
SMILESC[N+](C)(C)CC(=O)NN=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Cl-]
InChIInChI=1S/C11H23N3O6.ClH/c1-14(2,3)5-9(18)13-12-4-7(16)10(19)11(20)8(17)6-15;/h4,7-8,10-11,15-17,19-20H,5-6H2,1-3H3;1H/t7-,8+,10+,11+;/m0./s1
InChIKeyQVQQSRKHVZYNLI-QRFAEMBQSA-N
MW329.78 g/mol
LogP-6.77
Rot. Bonds8

About trimethyl-[2-oxo-2-[2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]ethyl]azanium chloride

trimethyl-[2-oxo-2-[2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]ethyl]azanium chloride (PubChem CID 131884104) has the molecular formula C11H24ClN3O6 and a molecular weight of 329.78 g/mol. Its IUPAC name is trimethyl-[2-oxo-2-[2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]ethyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[2-oxo-2-[2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]ethyl]azanium chloride
PubChem CID131884104
Molecular FormulaC11H24ClN3O6
Molecular Weight329.78 g/mol
Exact Mass329.14
IUPAC Nametrimethyl-[2-oxo-2-[2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]ethyl]azanium chloride
SMILESC[N+](C)(C)CC(=O)NN=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Cl-]
InChIInChI=1S/C11H23N3O6.ClH/c1-14(2,3)5-9(18)13-12-4-7(16)10(19)11(20)8(17)6-15;/h4,7-8,10-11,15-17,19-20H,5-6H2,1-3H3;1H/t7-,8+,10+,11+;/m0./s1
InChIKeyQVQQSRKHVZYNLI-QRFAEMBQSA-N
XLogP-6.77
TPSA142.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.78
LogP ≤ 5-6.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-oxo-3-[(2Z)-2-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]propanamide
CID 92973904
[(Z)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]urea
CID 129449936
2-(4-fluoroanilino)-N-(2,3,4,5,6-pentahydroxyhexylideneamino)acetamide
CID 3786859
2-(1-adamantyl)-N-(2,3,4,5,6-pentahydroxyhexylideneamino)acetamide
CID 5158678
4-ethoxy-N-[(E)-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]benzamide
CID 20844228
(2R,3S,4R,5S,6E)-6-(hexylhydrazinylidene)hexane-1,2,3,4,5-pentol
CID 121006907
trimethyl-[2-oxo-2-[2-[1-[[2-(trimethylazaniumyl)acetyl]hydrazinylidene]propan-2-ylidene]hydrazinyl]ethyl]azanium
CID 6800245
(2R,3S,4S,5R,6R,7R,8R)-2,3,4,5,6,7,8,9-octahydroxynonanal
CID 87088979
(2S,3R,4S,5S)-2,3,4,5,6,7-hexahydroxyheptanal
CID 146272392
2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide
CID 11330070
(2R,3S,4R,5S,6E)-6-hydrazinylidenehexane-1,2,3,4,5-pentol;platinum;hydrochloride
CID 88689759
acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal
CID 174736438

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-oxo-2-[2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]ethyl]azanium chloride?
The IUPAC name of trimethyl-[2-oxo-2-[2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]ethyl]azanium chloride (CID 131884104) is trimethyl-[2-oxo-2-[2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]ethyl]azanium chloride.
What is the SMILES notation for trimethyl-[2-oxo-2-[2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]ethyl]azanium chloride?
The canonical SMILES for trimethyl-[2-oxo-2-[2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]ethyl]azanium chloride is C[N+](C)(C)CC(=O)NN=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Cl-].
What is the InChIKey of trimethyl-[2-oxo-2-[2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]ethyl]azanium chloride?
The InChIKey is QVQQSRKHVZYNLI-QRFAEMBQSA-N. The full InChI is InChI=1S/C11H23N3O6.ClH/c1-14(2,3)5-9(18)13-12-4-7(16)10(19)11(20)8(17)6-15;/h4,7-8,10-11,15-17,19-20H,5-6H2,1-3H3;1H/t7-,8+,10+,11+;/m0./s1.
What are the key properties of trimethyl-[2-oxo-2-[2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]ethyl]azanium chloride?
trimethyl-[2-oxo-2-[2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]ethyl]azanium chloride has a molecular weight of 329.78 g/mol, XLogP of -6.77, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-oxo-2-[2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]ethyl]azanium chloride is sourced from PubChem (CID 131884104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).