disodium;2-(chloromethyl)oxirane;N,N-dimethyl-2-phenoxyethanamine;(2-hydroxy-3-methoxypropyl)-dimethyl-(2-phenoxyethyl)azanium;methanol;2-(methoxymethyl)oxirane;dihydroxide

C32H58ClN2Na2O10+ — CID 160963045

IUPACdisodium;2-(chloromethyl)oxirane;N,N-dimethyl-2-phenoxyethanamine;(2-hydroxy-3-methoxypropyl)-dimethyl-(2-phenoxyethyl)azanium;methanol;2-(methoxymethyl)oxirane;dihydroxide
SMILESCN(C)CCOc1ccccc1.CO.COCC(O)C[N+](C)(C)CCOc1ccccc1.COCC1CO1.ClCC1CO1.[Na+].[Na+].[OH-].[OH-]
InChIInChI=1S/C14H24NO3.C10H15NO.C4H8O2.C3H5ClO.CH4O.2Na.2H2O/c1-15(2,11-13(16)12-17-3)9-10-18-14-7-5-4-6-8-14;1-11(2)8-9-12-10-6-4-3-5-7-10;1-5-2-4-3-6-4;4-1-3-2-5-3;1-2;;;;/h4-8,13,16H,9-12H2,1-3H3;3-7H,8-9H2,1-2H3;4H,2-3H2,1H3;3H,1-2H2;2H,1H3;;;2*1H2/q+1;;;;;2*+1;;/p-2
InChIKeyNTJREYUDCPBXDT-UHFFFAOYSA-L
MW712.25 g/mol
LogP-3.31
Rot. Bonds15

About disodium;2-(chloromethyl)oxirane;N,N-dimethyl-2-phenoxyethanamine;(2-hydroxy-3-methoxypropyl)-dimethyl-(2-phenoxyethyl)azanium;methanol;2-(methoxymethyl)oxirane;dihydroxide

disodium;2-(chloromethyl)oxirane;N,N-dimethyl-2-phenoxyethanamine;(2-hydroxy-3-methoxypropyl)-dimethyl-(2-phenoxyethyl)azanium;methanol;2-(methoxymethyl)oxirane;dihydroxide (PubChem CID 160963045) has the molecular formula C32H58ClN2Na2O10+ and a molecular weight of 712.25 g/mol. Its IUPAC name is disodium;2-(chloromethyl)oxirane;N,N-dimethyl-2-phenoxyethanamine;(2-hydroxy-3-methoxypropyl)-dimethyl-(2-phenoxyethyl)azanium;methanol;2-(methoxymethyl)oxirane;dihydroxide.

Molecular Properties

Compound Namedisodium;2-(chloromethyl)oxirane;N,N-dimethyl-2-phenoxyethanamine;(2-hydroxy-3-methoxypropyl)-dimethyl-(2-phenoxyethyl)azanium;methanol;2-(methoxymethyl)oxirane;dihydroxide
PubChem CID160963045
Molecular FormulaC32H58ClN2Na2O10+
Molecular Weight712.25 g/mol
Exact Mass711.36
IUPAC Namedisodium;2-(chloromethyl)oxirane;N,N-dimethyl-2-phenoxyethanamine;(2-hydroxy-3-methoxypropyl)-dimethyl-(2-phenoxyethyl)azanium;methanol;2-(methoxymethyl)oxirane;dihydroxide
SMILESCN(C)CCOc1ccccc1.CO.COCC(O)C[N+](C)(C)CCOc1ccccc1.COCC1CO1.ClCC1CO1.[Na+].[Na+].[OH-].[OH-]
InChIInChI=1S/C14H24NO3.C10H15NO.C4H8O2.C3H5ClO.CH4O.2Na.2H2O/c1-15(2,11-13(16)12-17-3)9-10-18-14-7-5-4-6-8-14;1-11(2)8-9-12-10-6-4-3-5-7-10;1-5-2-4-3-6-4;4-1-3-2-5-3;1-2;;;;/h4-8,13,16H,9-12H2,1-3H3;3-7H,8-9H2,1-2H3;4H,2-3H2,1H3;3H,1-2H2;2H,1H3;;;2*1H2/q+1;;;;;2*+1;;/p-2
InChIKeyNTJREYUDCPBXDT-UHFFFAOYSA-L
XLogP-3.31
TPSA165.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.25
LogP ≤ 5-3.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze disodium;2-(chloromethyl)oxirane;N,N-dimethyl-2-phenoxyethanamine;(2-hydroxy-3-methoxypropyl)-dimethyl-(2-phenoxyethyl)azanium;methanol;2-(methoxymethyl)oxirane;dihydroxide with MolForge

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Related Compounds

(2-hydroxy-3-methoxypropyl)-dimethyl-(2-phenoxyethyl)azanium
CID 155656966
[2-hydroxy-3-[4-(2-hydroxy-3-methoxypropoxy)butoxy]propyl]-dimethyl-(2-phenoxyethyl)azanium
CID 155656961
1,3-dimethoxypropan-2-ol;ethane;2-(methoxymethyl)oxirane;naphthalene
CID 91108111
cumene;ethane;bis(2-(methoxymethyl)oxirane);tris(2-(phenoxymethyl)oxirane)
CID 158628224
bis(2-(methoxymethyl)oxirane);naphthalene
CID 90795590
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
2-(chloromethyl)oxirane;4-methoxyphenol;2-[(4-methoxyphenoxy)methyl]oxirane
CID 157284008
N,N-dimethyl-2-[4-[(Z)-1-[4-(oxiran-2-yl)phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 14509093
2-[2-(2-phenoxyethoxy)ethoxymethyl]oxirane
CID 59687579
ethene;2-(phenoxymethyl)oxirane
CID 135283522
2-(methoxymethyl)oxirane;styrene
CID 174459106

Frequently Asked Questions

What is the IUPAC name of disodium;2-(chloromethyl)oxirane;N,N-dimethyl-2-phenoxyethanamine;(2-hydroxy-3-methoxypropyl)-dimethyl-(2-phenoxyethyl)azanium;methanol;2-(methoxymethyl)oxirane;dihydroxide?
The IUPAC name of disodium;2-(chloromethyl)oxirane;N,N-dimethyl-2-phenoxyethanamine;(2-hydroxy-3-methoxypropyl)-dimethyl-(2-phenoxyethyl)azanium;methanol;2-(methoxymethyl)oxirane;dihydroxide (CID 160963045) is disodium;2-(chloromethyl)oxirane;N,N-dimethyl-2-phenoxyethanamine;(2-hydroxy-3-methoxypropyl)-dimethyl-(2-phenoxyethyl)azanium;methanol;2-(methoxymethyl)oxirane;dihydroxide.
What is the SMILES notation for disodium;2-(chloromethyl)oxirane;N,N-dimethyl-2-phenoxyethanamine;(2-hydroxy-3-methoxypropyl)-dimethyl-(2-phenoxyethyl)azanium;methanol;2-(methoxymethyl)oxirane;dihydroxide?
The canonical SMILES for disodium;2-(chloromethyl)oxirane;N,N-dimethyl-2-phenoxyethanamine;(2-hydroxy-3-methoxypropyl)-dimethyl-(2-phenoxyethyl)azanium;methanol;2-(methoxymethyl)oxirane;dihydroxide is CN(C)CCOc1ccccc1.CO.COCC(O)C[N+](C)(C)CCOc1ccccc1.COCC1CO1.ClCC1CO1.[Na+].[Na+].[OH-].[OH-].
What is the InChIKey of disodium;2-(chloromethyl)oxirane;N,N-dimethyl-2-phenoxyethanamine;(2-hydroxy-3-methoxypropyl)-dimethyl-(2-phenoxyethyl)azanium;methanol;2-(methoxymethyl)oxirane;dihydroxide?
The InChIKey is NTJREYUDCPBXDT-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H24NO3.C10H15NO.C4H8O2.C3H5ClO.CH4O.2Na.2H2O/c1-15(2,11-13(16)12-17-3)9-10-18-14-7-5-4-6-8-14;1-11(2)8-9-12-10-6-4-3-5-7-10;1-5-2-4-3-6-4;4-1-3-2-5-3;1-2;;;;/h4-8,13,16H,9-12H2,1-3H3;3-7H,8-9H2,1-2H3;4H,2-3H2,1H3;3H,1-2H2;2H,1H3;;;2*1H2/q+1;;;;;2*+1;;/p-2.
What are the key properties of disodium;2-(chloromethyl)oxirane;N,N-dimethyl-2-phenoxyethanamine;(2-hydroxy-3-methoxypropyl)-dimethyl-(2-phenoxyethyl)azanium;methanol;2-(methoxymethyl)oxirane;dihydroxide?
disodium;2-(chloromethyl)oxirane;N,N-dimethyl-2-phenoxyethanamine;(2-hydroxy-3-methoxypropyl)-dimethyl-(2-phenoxyethyl)azanium;methanol;2-(methoxymethyl)oxirane;dihydroxide has a molecular weight of 712.25 g/mol, XLogP of -3.31, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(chloromethyl)oxirane;N,N-dimethyl-2-phenoxyethanamine;(2-hydroxy-3-methoxypropyl)-dimethyl-(2-phenoxyethyl)azanium;methanol;2-(methoxymethyl)oxirane;dihydroxide is sourced from PubChem (CID 160963045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).