sodium;(1S,3S,4S)-4-bromo-3-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;(1S,3S,6R)-N,N-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxamide;hydroxide

C18H32BrN2NaO5 — CID 162157967

IUPACsodium;(1S,3S,4S)-4-bromo-3-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;(1S,3S,6R)-N,N-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxamide;hydroxide
SMILESCN(C)C(=O)[C@H]1CC[C@H](Br)[C@@H](O)C1.CN(C)C(=O)[C@H]1CC[C@H]2O[C@H]2C1.[Na+].[OH-]
InChIInChI=1S/C9H16BrNO2.C9H15NO2.Na.H2O/c1-11(2)9(13)6-3-4-7(10)8(12)5-6;1-10(2)9(11)6-3-4-7-8(5-6)12-7;;/h6-8,12H,3-5H2,1-2H3;6-8H,3-5H2,1-2H3;;1H2/q;;+1;/p-1/t6-,7-,8-;6-,7+,8-;;/m00../s1
InChIKeyZMBUQXHAEUZKAF-KPGBSZIZSA-M
MW459.36 g/mol
LogP-1.53
Rot. Bonds2

About sodium;(1S,3S,4S)-4-bromo-3-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;(1S,3S,6R)-N,N-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxamide;hydroxide

sodium;(1S,3S,4S)-4-bromo-3-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;(1S,3S,6R)-N,N-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxamide;hydroxide (PubChem CID 162157967) has the molecular formula C18H32BrN2NaO5 and a molecular weight of 459.36 g/mol. Its IUPAC name is sodium;(1S,3S,4S)-4-bromo-3-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;(1S,3S,6R)-N,N-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxamide;hydroxide.

Molecular Properties

Compound Namesodium;(1S,3S,4S)-4-bromo-3-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;(1S,3S,6R)-N,N-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxamide;hydroxide
PubChem CID162157967
Molecular FormulaC18H32BrN2NaO5
Molecular Weight459.36 g/mol
Exact Mass458.14
IUPAC Namesodium;(1S,3S,4S)-4-bromo-3-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;(1S,3S,6R)-N,N-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxamide;hydroxide
SMILESCN(C)C(=O)[C@H]1CC[C@H](Br)[C@@H](O)C1.CN(C)C(=O)[C@H]1CC[C@H]2O[C@H]2C1.[Na+].[OH-]
InChIInChI=1S/C9H16BrNO2.C9H15NO2.Na.H2O/c1-11(2)9(13)6-3-4-7(10)8(12)5-6;1-10(2)9(11)6-3-4-7-8(5-6)12-7;;/h6-8,12H,3-5H2,1-2H3;6-8H,3-5H2,1-2H3;;1H2/q;;+1;/p-1/t6-,7-,8-;6-,7+,8-;;/m00../s1
InChIKeyZMBUQXHAEUZKAF-KPGBSZIZSA-M
XLogP-1.53
TPSA103.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 5-1.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze sodium;(1S,3S,4S)-4-bromo-3-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;(1S,3S,6R)-N,N-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxamide;hydroxide with MolForge

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Related Compounds

(1S,3S,4S)-3-amino-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide
CID 170648409
methyl (1S,3S,4R)-4-bromo-3-hydroxycyclohexane-1-carboxylate
CID 101131035
(3R)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 87620836
amino 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 152950134
(2R)-3-hydroxy-N,N-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146233971
(1R,4R,5R,8R)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane
CID 98553985
propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 15930981
N,N-dimethyl-4-propan-2-ylcyclohexane-1-carboxamide
CID 12518171
ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 57416186
(4aR,6S,8aR)-N,N-dimethyl-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 171317128
2,7-dioxatricyclo[4.4.0.03,8]decan-4-ol
CID 130124205
(1R,2R,5R,6R)-6-bromo-9-oxabicyclo[3.3.1]nonan-2-ol
CID 14492178

Frequently Asked Questions

What is the IUPAC name of sodium;(1S,3S,4S)-4-bromo-3-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;(1S,3S,6R)-N,N-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxamide;hydroxide?
The IUPAC name of sodium;(1S,3S,4S)-4-bromo-3-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;(1S,3S,6R)-N,N-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxamide;hydroxide (CID 162157967) is sodium;(1S,3S,4S)-4-bromo-3-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;(1S,3S,6R)-N,N-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxamide;hydroxide.
What is the SMILES notation for sodium;(1S,3S,4S)-4-bromo-3-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;(1S,3S,6R)-N,N-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxamide;hydroxide?
The canonical SMILES for sodium;(1S,3S,4S)-4-bromo-3-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;(1S,3S,6R)-N,N-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxamide;hydroxide is CN(C)C(=O)[C@H]1CC[C@H](Br)[C@@H](O)C1.CN(C)C(=O)[C@H]1CC[C@H]2O[C@H]2C1.[Na+].[OH-].
What is the InChIKey of sodium;(1S,3S,4S)-4-bromo-3-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;(1S,3S,6R)-N,N-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxamide;hydroxide?
The InChIKey is ZMBUQXHAEUZKAF-KPGBSZIZSA-M. The full InChI is InChI=1S/C9H16BrNO2.C9H15NO2.Na.H2O/c1-11(2)9(13)6-3-4-7(10)8(12)5-6;1-10(2)9(11)6-3-4-7-8(5-6)12-7;;/h6-8,12H,3-5H2,1-2H3;6-8H,3-5H2,1-2H3;;1H2/q;;+1;/p-1/t6-,7-,8-;6-,7+,8-;;/m00../s1.
What are the key properties of sodium;(1S,3S,4S)-4-bromo-3-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;(1S,3S,6R)-N,N-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxamide;hydroxide?
sodium;(1S,3S,4S)-4-bromo-3-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;(1S,3S,6R)-N,N-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxamide;hydroxide has a molecular weight of 459.36 g/mol, XLogP of -1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(1S,3S,4S)-4-bromo-3-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;(1S,3S,6R)-N,N-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxamide;hydroxide is sourced from PubChem (CID 162157967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).