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

C26H62Cl6N6 — CID 10963442

IUPACethyl-[4-[[(1R,2R)-2-[[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium hexachloride
SMILESCC[NH2+]CCCC[NH2+]C[C@@H]1C[C@H]1C[NH2+]CCCC[NH2+]C[C@H]1C[C@@H]1C[NH2+]CCCC[NH2+]CC.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C26H56N6.6ClH/c1-3-27-11-5-7-13-29-19-23-17-25(23)21-31-15-9-10-16-32-22-26-18-24(26)20-30-14-8-6-12-28-4-2;;;;;;/h23-32H,3-22H2,1-2H3;6*1H/t23-,24+,25-,26+;;;;;;
InChIKeyPSRUMABEWXJOQR-KTTSLUMASA-N
MW671.54 g/mol
LogP-21.96
Rot. Bonds25

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

ethyl-[4-[[(1R,2R)-2-[[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium hexachloride (PubChem CID 10963442) has the molecular formula C26H62Cl6N6 and a molecular weight of 671.54 g/mol. Its IUPAC name is ethyl-[4-[[(1R,2R)-2-[[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium hexachloride.

Molecular Properties

Compound Nameethyl-[4-[[(1R,2R)-2-[[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium hexachloride
PubChem CID10963442
Molecular FormulaC26H62Cl6N6
Molecular Weight671.54 g/mol
Exact Mass668.32
IUPAC Nameethyl-[4-[[(1R,2R)-2-[[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium hexachloride
SMILESCC[NH2+]CCCC[NH2+]C[C@@H]1C[C@H]1C[NH2+]CCCC[NH2+]C[C@H]1C[C@@H]1C[NH2+]CCCC[NH2+]CC.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C26H56N6.6ClH/c1-3-27-11-5-7-13-29-19-23-17-25(23)21-31-15-9-10-16-32-22-26-18-24(26)20-30-14-8-6-12-28-4-2;;;;;;/h23-32H,3-22H2,1-2H3;6*1H/t23-,24+,25-,26+;;;;;;
InChIKeyPSRUMABEWXJOQR-KTTSLUMASA-N
XLogP-21.96
TPSA99.66 Ų
H-Bond Donors6
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.54
LogP ≤ 5-21.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

ethyl-[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium tetrachloride
CID 11797539
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-[[(1R,2R)-2-[[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium hexachloride?
The IUPAC name of ethyl-[4-[[(1R,2R)-2-[[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium hexachloride (CID 10963442) is ethyl-[4-[[(1R,2R)-2-[[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium hexachloride.
What is the SMILES notation for ethyl-[4-[[(1R,2R)-2-[[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium hexachloride?
The canonical SMILES for ethyl-[4-[[(1R,2R)-2-[[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium hexachloride is CC[NH2+]CCCC[NH2+]C[C@@H]1C[C@H]1C[NH2+]CCCC[NH2+]C[C@H]1C[C@@H]1C[NH2+]CCCC[NH2+]CC.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of ethyl-[4-[[(1R,2R)-2-[[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium hexachloride?
The InChIKey is PSRUMABEWXJOQR-KTTSLUMASA-N. The full InChI is InChI=1S/C26H56N6.6ClH/c1-3-27-11-5-7-13-29-19-23-17-25(23)21-31-15-9-10-16-32-22-26-18-24(26)20-30-14-8-6-12-28-4-2;;;;;;/h23-32H,3-22H2,1-2H3;6*1H/t23-,24+,25-,26+;;;;;;.
What are the key properties of ethyl-[4-[[(1R,2R)-2-[[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium hexachloride?
ethyl-[4-[[(1R,2R)-2-[[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium hexachloride has a molecular weight of 671.54 g/mol, XLogP of -21.96, 25 rotatable bonds, 6 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[4-[[(1R,2R)-2-[[4-[[(1S,2S)-2-[[4-(ethylazaniumyl)butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butylazaniumyl]methyl]cyclopropyl]methylazaniumyl]butyl]azanium hexachloride is sourced from PubChem (CID 10963442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).