sodium;N-ethyl-N-methanidyl-6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-amine;3-methoxy-N-(3-methylpentyl)-N-propylpropanamide;6-methylpyridine-3-carbonitrile

C29H43F3N6NaO2- — CID 153358207

IUPACsodium;N-ethyl-N-methanidyl-6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-amine;3-methoxy-N-(3-methylpentyl)-N-propylpropanamide;6-methylpyridine-3-carbonitrile
SMILESC=C1NN=CC(N([CH2-])C[CH2-])=C1C(F)(F)F.CCCN(CCC(C)CC)C(=O)CCOC.Cc1ccc(C#N)cn1.[Na+]
InChIInChI=1S/C13H27NO2.C9H10F3N3.C7H6N2.Na/c1-5-9-14(10-7-12(3)6-2)13(15)8-11-16-4;1-4-15(3)7-5-13-14-6(2)8(7)9(10,11)12;1-6-2-3-7(4-8)5-9-6;/h12H,5-11H2,1-4H3;5,14H,1-4H2;2-3,5H,1H3;/q;-2;;+1
InChIKeyLOKBCYFHLVSIAD-UHFFFAOYSA-N
MW587.69 g/mol
LogP2.80
Rot. Bonds11

About sodium;N-ethyl-N-methanidyl-6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-amine;3-methoxy-N-(3-methylpentyl)-N-propylpropanamide;6-methylpyridine-3-carbonitrile

sodium;N-ethyl-N-methanidyl-6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-amine;3-methoxy-N-(3-methylpentyl)-N-propylpropanamide;6-methylpyridine-3-carbonitrile (PubChem CID 153358207) has the molecular formula C29H43F3N6NaO2- and a molecular weight of 587.69 g/mol. Its IUPAC name is sodium;N-ethyl-N-methanidyl-6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-amine;3-methoxy-N-(3-methylpentyl)-N-propylpropanamide;6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Namesodium;N-ethyl-N-methanidyl-6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-amine;3-methoxy-N-(3-methylpentyl)-N-propylpropanamide;6-methylpyridine-3-carbonitrile
PubChem CID153358207
Molecular FormulaC29H43F3N6NaO2-
Molecular Weight587.69 g/mol
Exact Mass587.33
IUPAC Namesodium;N-ethyl-N-methanidyl-6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-amine;3-methoxy-N-(3-methylpentyl)-N-propylpropanamide;6-methylpyridine-3-carbonitrile
SMILESC=C1NN=CC(N([CH2-])C[CH2-])=C1C(F)(F)F.CCCN(CCC(C)CC)C(=O)CCOC.Cc1ccc(C#N)cn1.[Na+]
InChIInChI=1S/C13H27NO2.C9H10F3N3.C7H6N2.Na/c1-5-9-14(10-7-12(3)6-2)13(15)8-11-16-4;1-4-15(3)7-5-13-14-6(2)8(7)9(10,11)12;1-6-2-3-7(4-8)5-9-6;/h12H,5-11H2,1-4H3;5,14H,1-4H2;2-3,5H,1H3;/q;-2;;+1
InChIKeyLOKBCYFHLVSIAD-UHFFFAOYSA-N
XLogP2.80
TPSA93.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.69
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

6-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile
CID 146218800
6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile
CID 146218803
6-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile
CID 146219348
6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile
CID 146484144
6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile
CID 153358155
6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile
CID 153358194
N-butyl-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;6-methylpyridine-3-carbonitrile
CID 171492726
ethane;6-methylpyridine-3-carbonitrile;N-pentyl-2-propoxy-N-propylbutanamide;7-propan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492730
N-butyl-4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide;6-methylpyridine-3-carbonitrile
CID 171492756
3-[[6-methyl-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide;6-methylpyridine-3-carbonitrile
CID 171492786
ethane;N-methyl-N-propylpentan-1-amine;6-methylpyridine-3-carbonitrile;propanal;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492824
7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;6-methylpyridine-3-carbonitrile;N-pentyl-N-propylformamide;2-propoxybutane
CID 171492851

Frequently Asked Questions

What is the IUPAC name of sodium;N-ethyl-N-methanidyl-6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-amine;3-methoxy-N-(3-methylpentyl)-N-propylpropanamide;6-methylpyridine-3-carbonitrile?
The IUPAC name of sodium;N-ethyl-N-methanidyl-6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-amine;3-methoxy-N-(3-methylpentyl)-N-propylpropanamide;6-methylpyridine-3-carbonitrile (CID 153358207) is sodium;N-ethyl-N-methanidyl-6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-amine;3-methoxy-N-(3-methylpentyl)-N-propylpropanamide;6-methylpyridine-3-carbonitrile.
What is the SMILES notation for sodium;N-ethyl-N-methanidyl-6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-amine;3-methoxy-N-(3-methylpentyl)-N-propylpropanamide;6-methylpyridine-3-carbonitrile?
The canonical SMILES for sodium;N-ethyl-N-methanidyl-6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-amine;3-methoxy-N-(3-methylpentyl)-N-propylpropanamide;6-methylpyridine-3-carbonitrile is C=C1NN=CC(N([CH2-])C[CH2-])=C1C(F)(F)F.CCCN(CCC(C)CC)C(=O)CCOC.Cc1ccc(C#N)cn1.[Na+].
What is the InChIKey of sodium;N-ethyl-N-methanidyl-6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-amine;3-methoxy-N-(3-methylpentyl)-N-propylpropanamide;6-methylpyridine-3-carbonitrile?
The InChIKey is LOKBCYFHLVSIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2.C9H10F3N3.C7H6N2.Na/c1-5-9-14(10-7-12(3)6-2)13(15)8-11-16-4;1-4-15(3)7-5-13-14-6(2)8(7)9(10,11)12;1-6-2-3-7(4-8)5-9-6;/h12H,5-11H2,1-4H3;5,14H,1-4H2;2-3,5H,1H3;/q;-2;;+1.
What are the key properties of sodium;N-ethyl-N-methanidyl-6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-amine;3-methoxy-N-(3-methylpentyl)-N-propylpropanamide;6-methylpyridine-3-carbonitrile?
sodium;N-ethyl-N-methanidyl-6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-amine;3-methoxy-N-(3-methylpentyl)-N-propylpropanamide;6-methylpyridine-3-carbonitrile has a molecular weight of 587.69 g/mol, XLogP of 2.80, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-ethyl-N-methanidyl-6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-amine;3-methoxy-N-(3-methylpentyl)-N-propylpropanamide;6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 153358207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).