sodium;acetic acid;acetonitrile;2-aminoethanol;3,6-dihydro-2H-1,4-oxazin-5-amine;ethoxyethane;bis(N'-(2-hydroxyethyl)propanimidamide);methanol;methanolate;3-methylidenemorpholine;propanenitrile;dihydrochloride

C34H79Cl2N10NaO10 — CID 158364282

IUPACsodium;acetic acid;acetonitrile;2-aminoethanol;3,6-dihydro-2H-1,4-oxazin-5-amine;ethoxyethane;bis(N'-(2-hydroxyethyl)propanimidamide);methanol;methanolate;3-methylidenemorpholine;propanenitrile;dihydrochloride
SMILESC=C1COCCN1.CC#N.CC(=O)O.CC/C(N)=N\CCO.CC/C(N)=N\CCO.CCC#N.CCOCC.CO.C[O-].Cl.Cl.NC1=NCCOC1.NCCO.[Na+]
InChIInChI=1S/2C5H12N2O.C5H9NO.C4H8N2O.C4H10O.C3H5N.C2H7NO.C2H3N.C2H4O2.CH4O.CH3O.2ClH.Na/c2*1-2-5(6)7-3-4-8;1-5-4-7-3-2-6-5;5-4-3-7-2-1-6-4;1-3-5-4-2;1-2-3-4;3-1-2-4;1-2-3;1-2(3)4;2*1-2;;;/h2*8H,2-4H2,1H3,(H2,6,7);6H,1-4H2;1-3H2,(H2,5,6);3-4H2,1-2H3;2H2,1H3;4H,1-3H2;1H3;1H3,(H,3,4);2H,1H3;1H3;2*1H;/q;;;;;;;;;;-1;;;+1
InChIKeyHLFNOQJHBAILQX-UHFFFAOYSA-N
MW881.96 g/mol
LogP-3.06
Rot. Bonds9

About sodium;acetic acid;acetonitrile;2-aminoethanol;3,6-dihydro-2H-1,4-oxazin-5-amine;ethoxyethane;bis(N'-(2-hydroxyethyl)propanimidamide);methanol;methanolate;3-methylidenemorpholine;propanenitrile;dihydrochloride

sodium;acetic acid;acetonitrile;2-aminoethanol;3,6-dihydro-2H-1,4-oxazin-5-amine;ethoxyethane;bis(N'-(2-hydroxyethyl)propanimidamide);methanol;methanolate;3-methylidenemorpholine;propanenitrile;dihydrochloride (PubChem CID 158364282) has the molecular formula C34H79Cl2N10NaO10 and a molecular weight of 881.96 g/mol. Its IUPAC name is sodium;acetic acid;acetonitrile;2-aminoethanol;3,6-dihydro-2H-1,4-oxazin-5-amine;ethoxyethane;bis(N'-(2-hydroxyethyl)propanimidamide);methanol;methanolate;3-methylidenemorpholine;propanenitrile;dihydrochloride.

Molecular Properties

Compound Namesodium;acetic acid;acetonitrile;2-aminoethanol;3,6-dihydro-2H-1,4-oxazin-5-amine;ethoxyethane;bis(N'-(2-hydroxyethyl)propanimidamide);methanol;methanolate;3-methylidenemorpholine;propanenitrile;dihydrochloride
PubChem CID158364282
Molecular FormulaC34H79Cl2N10NaO10
Molecular Weight881.96 g/mol
Exact Mass880.53
IUPAC Namesodium;acetic acid;acetonitrile;2-aminoethanol;3,6-dihydro-2H-1,4-oxazin-5-amine;ethoxyethane;bis(N'-(2-hydroxyethyl)propanimidamide);methanol;methanolate;3-methylidenemorpholine;propanenitrile;dihydrochloride
SMILESC=C1COCCN1.CC#N.CC(=O)O.CC/C(N)=N\CCO.CC/C(N)=N\CCO.CCC#N.CCOCC.CO.C[O-].Cl.Cl.NC1=NCCOC1.NCCO.[Na+]
InChIInChI=1S/2C5H12N2O.C5H9NO.C4H8N2O.C4H10O.C3H5N.C2H7NO.C2H3N.C2H4O2.CH4O.CH3O.2ClH.Na/c2*1-2-5(6)7-3-4-8;1-5-4-7-3-2-6-5;5-4-3-7-2-1-6-4;1-3-5-4-2;1-2-3-4;3-1-2-4;1-2-3;1-2(3)4;2*1-2;;;/h2*8H,2-4H2,1H3,(H2,6,7);6H,1-4H2;1-3H2,(H2,5,6);3-4H2,1-2H3;2H2,1H3;4H,1-3H2;1H3;1H3,(H,3,4);2H,1H3;1H3;2*1H;/q;;;;;;;;;;-1;;;+1
InChIKeyHLFNOQJHBAILQX-UHFFFAOYSA-N
XLogP-3.06
TPSA369.74 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.96
LogP ≤ 5-3.06
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze sodium;acetic acid;acetonitrile;2-aminoethanol;3,6-dihydro-2H-1,4-oxazin-5-amine;ethoxyethane;bis(N'-(2-hydroxyethyl)propanimidamide);methanol;methanolate;3-methylidenemorpholine;propanenitrile;dihydrochloride with MolForge

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Related Compounds

acetic acid;ethane-1,2-diamine;ethoxyethane
CID 162110853
1,4,5,6-tetrahydropyrimidin-2-yl propanoate
CID 54446219
acetic acid;1,2-diethoxyethane;ethane-1,2-diamine
CID 161203479
acetic acid;acetonitrile;N,N-diethylethanamine;methanol
CID 159632516
2-aminoethanol;(E)-4-(4,5-dihydro-1,3-oxazol-2-yl)but-3-en-2-one;(E)-4-ethoxy-4-oxobut-2-enoic acid;ethyl (E)-7-hydroxy-4-oxohept-2-enoate
CID 158242817
acetonitrile;ethyl 3-hydroxypropanoate
CID 22990060
2-[2-(1-aminopropylideneamino)ethoxy]acetamide
CID 106241380
acetic acid;acetonitrile;formaldehyde
CID 174459344
acetic acid;pentakis(acetonitrile)
CID 173433569
acetonitrile;ethyl acetate
CID 158437642
ethoxyethane;imidazolidin-2-one
CID 143640970
acetic acid;butane-2,3-diol;ethoxyethane
CID 174725682

Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;acetonitrile;2-aminoethanol;3,6-dihydro-2H-1,4-oxazin-5-amine;ethoxyethane;bis(N'-(2-hydroxyethyl)propanimidamide);methanol;methanolate;3-methylidenemorpholine;propanenitrile;dihydrochloride?
The IUPAC name of sodium;acetic acid;acetonitrile;2-aminoethanol;3,6-dihydro-2H-1,4-oxazin-5-amine;ethoxyethane;bis(N'-(2-hydroxyethyl)propanimidamide);methanol;methanolate;3-methylidenemorpholine;propanenitrile;dihydrochloride (CID 158364282) is sodium;acetic acid;acetonitrile;2-aminoethanol;3,6-dihydro-2H-1,4-oxazin-5-amine;ethoxyethane;bis(N'-(2-hydroxyethyl)propanimidamide);methanol;methanolate;3-methylidenemorpholine;propanenitrile;dihydrochloride.
What is the SMILES notation for sodium;acetic acid;acetonitrile;2-aminoethanol;3,6-dihydro-2H-1,4-oxazin-5-amine;ethoxyethane;bis(N'-(2-hydroxyethyl)propanimidamide);methanol;methanolate;3-methylidenemorpholine;propanenitrile;dihydrochloride?
The canonical SMILES for sodium;acetic acid;acetonitrile;2-aminoethanol;3,6-dihydro-2H-1,4-oxazin-5-amine;ethoxyethane;bis(N'-(2-hydroxyethyl)propanimidamide);methanol;methanolate;3-methylidenemorpholine;propanenitrile;dihydrochloride is C=C1COCCN1.CC#N.CC(=O)O.CC/C(N)=N\CCO.CC/C(N)=N\CCO.CCC#N.CCOCC.CO.C[O-].Cl.Cl.NC1=NCCOC1.NCCO.[Na+].
What is the InChIKey of sodium;acetic acid;acetonitrile;2-aminoethanol;3,6-dihydro-2H-1,4-oxazin-5-amine;ethoxyethane;bis(N'-(2-hydroxyethyl)propanimidamide);methanol;methanolate;3-methylidenemorpholine;propanenitrile;dihydrochloride?
The InChIKey is HLFNOQJHBAILQX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H12N2O.C5H9NO.C4H8N2O.C4H10O.C3H5N.C2H7NO.C2H3N.C2H4O2.CH4O.CH3O.2ClH.Na/c2*1-2-5(6)7-3-4-8;1-5-4-7-3-2-6-5;5-4-3-7-2-1-6-4;1-3-5-4-2;1-2-3-4;3-1-2-4;1-2-3;1-2(3)4;2*1-2;;;/h2*8H,2-4H2,1H3,(H2,6,7);6H,1-4H2;1-3H2,(H2,5,6);3-4H2,1-2H3;2H2,1H3;4H,1-3H2;1H3;1H3,(H,3,4);2H,1H3;1H3;2*1H;/q;;;;;;;;;;-1;;;+1.
What are the key properties of sodium;acetic acid;acetonitrile;2-aminoethanol;3,6-dihydro-2H-1,4-oxazin-5-amine;ethoxyethane;bis(N'-(2-hydroxyethyl)propanimidamide);methanol;methanolate;3-methylidenemorpholine;propanenitrile;dihydrochloride?
sodium;acetic acid;acetonitrile;2-aminoethanol;3,6-dihydro-2H-1,4-oxazin-5-amine;ethoxyethane;bis(N'-(2-hydroxyethyl)propanimidamide);methanol;methanolate;3-methylidenemorpholine;propanenitrile;dihydrochloride has a molecular weight of 881.96 g/mol, XLogP of -3.06, 9 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetic acid;acetonitrile;2-aminoethanol;3,6-dihydro-2H-1,4-oxazin-5-amine;ethoxyethane;bis(N'-(2-hydroxyethyl)propanimidamide);methanol;methanolate;3-methylidenemorpholine;propanenitrile;dihydrochloride is sourced from PubChem (CID 158364282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).