ethyl-[(2S)-3-[3-[[(2S)-3-(ethylazaniumyl)-2-hydroxypropyl]azaniumyl]propylazaniumyl]-2-hydroxypropyl]azanium tetrachloride

C13H36Cl4N4O2 — CID 10693501

IUPACethyl-[(2S)-3-[3-[[(2S)-3-(ethylazaniumyl)-2-hydroxypropyl]azaniumyl]propylazaniumyl]-2-hydroxypropyl]azanium tetrachloride
SMILESCC[NH2+]C[C@H](O)C[NH2+]CCC[NH2+]C[C@@H](O)C[NH2+]CC.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C13H32N4O2.4ClH/c1-3-14-8-12(18)10-16-6-5-7-17-11-13(19)9-15-4-2;;;;/h12-19H,3-11H2,1-2H3;4*1H/t12-,13-;;;;/m0..../s1
InChIKeyORQDYSOIFDZLFM-FDUIRRPTSA-N
MW422.27 g/mol
LogP-17.59
Rot. Bonds14

About ethyl-[(2S)-3-[3-[[(2S)-3-(ethylazaniumyl)-2-hydroxypropyl]azaniumyl]propylazaniumyl]-2-hydroxypropyl]azanium tetrachloride

ethyl-[(2S)-3-[3-[[(2S)-3-(ethylazaniumyl)-2-hydroxypropyl]azaniumyl]propylazaniumyl]-2-hydroxypropyl]azanium tetrachloride (PubChem CID 10693501) has the molecular formula C13H36Cl4N4O2 and a molecular weight of 422.27 g/mol. Its IUPAC name is ethyl-[(2S)-3-[3-[[(2S)-3-(ethylazaniumyl)-2-hydroxypropyl]azaniumyl]propylazaniumyl]-2-hydroxypropyl]azanium tetrachloride.

Molecular Properties

Compound Nameethyl-[(2S)-3-[3-[[(2S)-3-(ethylazaniumyl)-2-hydroxypropyl]azaniumyl]propylazaniumyl]-2-hydroxypropyl]azanium tetrachloride
PubChem CID10693501
Molecular FormulaC13H36Cl4N4O2
Molecular Weight422.27 g/mol
Exact Mass420.16
IUPAC Nameethyl-[(2S)-3-[3-[[(2S)-3-(ethylazaniumyl)-2-hydroxypropyl]azaniumyl]propylazaniumyl]-2-hydroxypropyl]azanium tetrachloride
SMILESCC[NH2+]C[C@H](O)C[NH2+]CCC[NH2+]C[C@@H](O)C[NH2+]CC.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C13H32N4O2.4ClH/c1-3-14-8-12(18)10-16-6-5-7-17-11-13(19)9-15-4-2;;;;/h12-19H,3-11H2,1-2H3;4*1H/t12-,13-;;;;/m0..../s1
InChIKeyORQDYSOIFDZLFM-FDUIRRPTSA-N
XLogP-17.59
TPSA106.90 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.27
LogP ≤ 5-17.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl-[(2S)-3-[3-[[(2S)-3-(ethylazaniumyl)-2-hydroxypropyl]azaniumyl]propylazaniumyl]-2-hydroxypropyl]azanium tetrachloride with MolForge

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Related Compounds

2-hydroxydodecyl(3-methoxypropyl)azanium chloride
CID 110189750
2-hydroxypropyl(propyl)azanium hydroxide
CID 158908409
2-methylpropyl-[6-(2-methylpropylazaniumyl)hexyl]azanium
CID 7020358
2-chloroethyl(2-methylbutyl)azanium chloride
CID 18316300
ethyl-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propyl]azanium
CID 2056034
ethyl-[4-[4-[4-(ethylazaniumyl)butylazaniumyl]but-2-ynylazaniumyl]butyl]azanium tetrachloride
CID 10741171
2-azaniumylethyl(2-hydroxypropyl)azanium
CID 153316929
ethyl-[4-[[(Z)-4-[4-(ethylazaniumyl)butylazaniumyl]but-2-enyl]azaniumyl]butyl]azanium tetrachloride
CID 10622520
octyl(2,3,4,5,6-pentahydroxyhexyl)azanium
CID 59916970
bis[4-[[(Z)-4-(ethylazaniumyl)but-2-enyl]azaniumyl]butyl]azanium pentachloride
CID 10792442
2-ethylhexyl(18-methylnonadecyl)azanium chloride
CID 141195161
6-[[14-(azaniumylmethyl)-6-[(decylazaniumyl)methyl]-10-[[[2-hydroxy-3-(2-methylbutylazaniumyl)propyl]azaniumyl]methyl]-2-methylhexadecyl]azaniumyl]hexyl-trimethylazanium chloride
CID 58757951

Frequently Asked Questions

What is the IUPAC name of ethyl-[(2S)-3-[3-[[(2S)-3-(ethylazaniumyl)-2-hydroxypropyl]azaniumyl]propylazaniumyl]-2-hydroxypropyl]azanium tetrachloride?
The IUPAC name of ethyl-[(2S)-3-[3-[[(2S)-3-(ethylazaniumyl)-2-hydroxypropyl]azaniumyl]propylazaniumyl]-2-hydroxypropyl]azanium tetrachloride (CID 10693501) is ethyl-[(2S)-3-[3-[[(2S)-3-(ethylazaniumyl)-2-hydroxypropyl]azaniumyl]propylazaniumyl]-2-hydroxypropyl]azanium tetrachloride.
What is the SMILES notation for ethyl-[(2S)-3-[3-[[(2S)-3-(ethylazaniumyl)-2-hydroxypropyl]azaniumyl]propylazaniumyl]-2-hydroxypropyl]azanium tetrachloride?
The canonical SMILES for ethyl-[(2S)-3-[3-[[(2S)-3-(ethylazaniumyl)-2-hydroxypropyl]azaniumyl]propylazaniumyl]-2-hydroxypropyl]azanium tetrachloride is CC[NH2+]C[C@H](O)C[NH2+]CCC[NH2+]C[C@@H](O)C[NH2+]CC.[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of ethyl-[(2S)-3-[3-[[(2S)-3-(ethylazaniumyl)-2-hydroxypropyl]azaniumyl]propylazaniumyl]-2-hydroxypropyl]azanium tetrachloride?
The InChIKey is ORQDYSOIFDZLFM-FDUIRRPTSA-N. The full InChI is InChI=1S/C13H32N4O2.4ClH/c1-3-14-8-12(18)10-16-6-5-7-17-11-13(19)9-15-4-2;;;;/h12-19H,3-11H2,1-2H3;4*1H/t12-,13-;;;;/m0..../s1.
What are the key properties of ethyl-[(2S)-3-[3-[[(2S)-3-(ethylazaniumyl)-2-hydroxypropyl]azaniumyl]propylazaniumyl]-2-hydroxypropyl]azanium tetrachloride?
ethyl-[(2S)-3-[3-[[(2S)-3-(ethylazaniumyl)-2-hydroxypropyl]azaniumyl]propylazaniumyl]-2-hydroxypropyl]azanium tetrachloride has a molecular weight of 422.27 g/mol, XLogP of -17.59, 14 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(2S)-3-[3-[[(2S)-3-(ethylazaniumyl)-2-hydroxypropyl]azaniumyl]propylazaniumyl]-2-hydroxypropyl]azanium tetrachloride is sourced from PubChem (CID 10693501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).