ethyl-[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium tetrachloride

C17H42Cl4N4 — CID 11797539

IUPACethyl-[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium tetrachloride
SMILESCC[NH2+]CCCC[NH2+]C[C@H]1C[C@@H]1C[NH2+]CCCC[NH2+]CC.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C17H38N4.4ClH/c1-3-18-9-5-7-11-20-14-16-13-17(16)15-21-12-8-6-10-19-4-2;;;;/h16-21H,3-15H2,1-2H3;4*1H/t16-,17-;;;;/m1..../s1
InChIKeyAXRCRLGWQBZVSB-GKGBHRSSSA-N
MW444.36 g/mol
LogP-14.51
Rot. Bonds16

About ethyl-[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium tetrachloride

ethyl-[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium tetrachloride (PubChem CID 11797539) has the molecular formula C17H42Cl4N4 and a molecular weight of 444.36 g/mol. Its IUPAC name is ethyl-[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium tetrachloride.

Molecular Properties

Compound Nameethyl-[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium tetrachloride
PubChem CID11797539
Molecular FormulaC17H42Cl4N4
Molecular Weight444.36 g/mol
Exact Mass442.22
IUPAC Nameethyl-[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium tetrachloride
SMILESCC[NH2+]CCCC[NH2+]C[C@H]1C[C@@H]1C[NH2+]CCCC[NH2+]CC.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C17H38N4.4ClH/c1-3-18-9-5-7-11-20-14-16-13-17(16)15-21-12-8-6-10-19-4-2;;;;/h16-21H,3-15H2,1-2H3;4*1H/t16-,17-;;;;/m1..../s1
InChIKeyAXRCRLGWQBZVSB-GKGBHRSSSA-N
XLogP-14.51
TPSA66.44 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 5-14.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze ethyl-[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium tetrachloride with MolForge

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Related Compounds

ethyl-[4-[[(1R,2R)-2-[[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium hexachloride
CID 10963442
ethyl-[4-[4-[4-[4-[[(1R,2R)-2-[[4-[4-[4-[4-(ethylazaniumyl)butylazaniumyl]butylazaniumyl]butylazaniumyl]butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butylazaniumyl]butylazaniumyl]butylazaniumyl]butyl]azanium decachloride
CID 10964207
ethyl-[4-[[(Z)-4-[4-(ethylazaniumyl)butylazaniumyl]but-2-enyl]azaniumyl]butyl]azanium tetrachloride
CID 10622520
ethyl(tridecyl)azanium iodide
CID 88651524
ethyl-[4-[4-[[(Z)-4-[[(Z)-4-(ethylazaniumyl)but-2-enyl]azaniumyl]but-2-enyl]azaniumyl]butylazaniumyl]butyl]azanium pentachloride
CID 11800488
butyl(tetradecyl)azanium chloride
CID 20788665
2-azaniumylethyl(ethyl)azanium dibromide
CID 160800492
butyl(dodecyl)azanium
CID 91941247
didodecylazanium fluoride
CID 87135434
ethyl-[(ethylazaniumyl)methyl]azanium
CID 140844105
1,2-dimethylcyclopropane;propane
CID 143337919
azanide;carbanide;bis(chloroplatinum(1+));3-(ethylazaniumyl)propylazanide;3-(propylazaniumyl)propylazanide
CID 159930479

Frequently Asked Questions

What is the IUPAC name of ethyl-[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium tetrachloride?
The IUPAC name of ethyl-[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium tetrachloride (CID 11797539) is ethyl-[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium tetrachloride.
What is the SMILES notation for ethyl-[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium tetrachloride?
The canonical SMILES for ethyl-[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium tetrachloride is CC[NH2+]CCCC[NH2+]C[C@H]1C[C@@H]1C[NH2+]CCCC[NH2+]CC.[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of ethyl-[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium tetrachloride?
The InChIKey is AXRCRLGWQBZVSB-GKGBHRSSSA-N. The full InChI is InChI=1S/C17H38N4.4ClH/c1-3-18-9-5-7-11-20-14-16-13-17(16)15-21-12-8-6-10-19-4-2;;;;/h16-21H,3-15H2,1-2H3;4*1H/t16-,17-;;;;/m1..../s1.
What are the key properties of ethyl-[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium tetrachloride?
ethyl-[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium tetrachloride has a molecular weight of 444.36 g/mol, XLogP of -14.51, 16 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium tetrachloride is sourced from PubChem (CID 11797539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).