6-[[14-(azaniumylmethyl)-6-[(decylazaniumyl)methyl]-10-[[[2-hydroxy-3-(2-methylbutylazaniumyl)propyl]azaniumyl]methyl]-2-methylhexadecyl]azaniumyl]hexyl-trimethylazanium chloride

C47H108ClN6O+5 — CID 58757951

IUPAC6-[[14-(azaniumylmethyl)-6-[(decylazaniumyl)methyl]-10-[[[2-hydroxy-3-(2-methylbutylazaniumyl)propyl]azaniumyl]methyl]-2-methylhexadecyl]azaniumyl]hexyl-trimethylazanium chloride
SMILESCCCCCCCCCC[NH2+]CC(CCCC(C)C[NH2+]CCCCCC[N+](C)(C)C)CCCC(CCCC(CC)C[NH3+])C[NH2+]CC(O)C[NH2+]CC(C)CC.[Cl-]
InChIInChI=1S/C47H103N6O.ClH/c1-9-12-13-14-15-16-17-20-33-50-38-45(28-23-26-43(5)37-49-32-21-18-19-22-34-53(6,7)8)30-25-31-46(29-24-27-44(11-3)35-48)39-52-41-47(54)40-51-36-42(4)10-2;/h42-47,49-52,54H,9-41,48H2,1-8H3;1H/q+1;/p+4
InChIKeyRORFAKQFFIWUDX-UHFFFAOYSA-R
MW808.87 g/mol
LogP1.71
Rot. Bonds43

About 6-[[14-(azaniumylmethyl)-6-[(decylazaniumyl)methyl]-10-[[[2-hydroxy-3-(2-methylbutylazaniumyl)propyl]azaniumyl]methyl]-2-methylhexadecyl]azaniumyl]hexyl-trimethylazanium chloride

6-[[14-(azaniumylmethyl)-6-[(decylazaniumyl)methyl]-10-[[[2-hydroxy-3-(2-methylbutylazaniumyl)propyl]azaniumyl]methyl]-2-methylhexadecyl]azaniumyl]hexyl-trimethylazanium chloride (PubChem CID 58757951) has the molecular formula C47H108ClN6O+5 and a molecular weight of 808.87 g/mol. Its IUPAC name is 6-[[14-(azaniumylmethyl)-6-[(decylazaniumyl)methyl]-10-[[[2-hydroxy-3-(2-methylbutylazaniumyl)propyl]azaniumyl]methyl]-2-methylhexadecyl]azaniumyl]hexyl-trimethylazanium chloride.

Molecular Properties

Compound Name6-[[14-(azaniumylmethyl)-6-[(decylazaniumyl)methyl]-10-[[[2-hydroxy-3-(2-methylbutylazaniumyl)propyl]azaniumyl]methyl]-2-methylhexadecyl]azaniumyl]hexyl-trimethylazanium chloride
PubChem CID58757951
Molecular FormulaC47H108ClN6O+5
Molecular Weight808.87 g/mol
Exact Mass807.82
IUPAC Name6-[[14-(azaniumylmethyl)-6-[(decylazaniumyl)methyl]-10-[[[2-hydroxy-3-(2-methylbutylazaniumyl)propyl]azaniumyl]methyl]-2-methylhexadecyl]azaniumyl]hexyl-trimethylazanium chloride
SMILESCCCCCCCCCC[NH2+]CC(CCCC(C)C[NH2+]CCCCCC[N+](C)(C)C)CCCC(CCCC(CC)C[NH3+])C[NH2+]CC(O)C[NH2+]CC(C)CC.[Cl-]
InChIInChI=1S/C47H103N6O.ClH/c1-9-12-13-14-15-16-17-20-33-50-38-45(28-23-26-43(5)37-49-32-21-18-19-22-34-53(6,7)8)30-25-31-46(29-24-27-44(11-3)35-48)39-52-41-47(54)40-51-36-42(4)10-2;/h42-47,49-52,54H,9-41,48H2,1-8H3;1H/q+1;/p+4
InChIKeyRORFAKQFFIWUDX-UHFFFAOYSA-R
XLogP1.71
TPSA114.31 Ų
H-Bond Donors6
H-Bond Acceptors1
Rotatable Bonds43
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.87
LogP ≤ 51.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 6-[[14-(azaniumylmethyl)-6-[(decylazaniumyl)methyl]-10-[[[2-hydroxy-3-(2-methylbutylazaniumyl)propyl]azaniumyl]methyl]-2-methylhexadecyl]azaniumyl]hexyl-trimethylazanium chloride with MolForge

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Related Compounds

trimethyl-[7-(2-methylbutylazaniumyl)heptyl]azanium
CID 176865723
trimethyl(15-methyltricosyl)azanium
CID 23293385
2-ethylhexyl(18-methylnonadecyl)azanium chloride
CID 141195161
trimethyl(7-methylnonyl)azanium
CID 54435403
trimethyl(octyl)azanium chloride
CID 24949
dodecyl(trimethyl)azanium;trimethyl(tetradecyl)azanium;dichloride
CID 156699611
docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride
CID 160555820
dotetracontyl(trimethyl)azanium chloride
CID 141323567
hexatetracontyl(trimethyl)azanium chloride
CID 118223387
pentakis(decyl(trimethyl)azanium);pentachloride
CID 158242115
dopentacontyl(trimethyl)azanium chloride
CID 118223354
bis(trimethyl(octadecyl)azanium) dichloride
CID 139683023

Frequently Asked Questions

What is the IUPAC name of 6-[[14-(azaniumylmethyl)-6-[(decylazaniumyl)methyl]-10-[[[2-hydroxy-3-(2-methylbutylazaniumyl)propyl]azaniumyl]methyl]-2-methylhexadecyl]azaniumyl]hexyl-trimethylazanium chloride?
The IUPAC name of 6-[[14-(azaniumylmethyl)-6-[(decylazaniumyl)methyl]-10-[[[2-hydroxy-3-(2-methylbutylazaniumyl)propyl]azaniumyl]methyl]-2-methylhexadecyl]azaniumyl]hexyl-trimethylazanium chloride (CID 58757951) is 6-[[14-(azaniumylmethyl)-6-[(decylazaniumyl)methyl]-10-[[[2-hydroxy-3-(2-methylbutylazaniumyl)propyl]azaniumyl]methyl]-2-methylhexadecyl]azaniumyl]hexyl-trimethylazanium chloride.
What is the SMILES notation for 6-[[14-(azaniumylmethyl)-6-[(decylazaniumyl)methyl]-10-[[[2-hydroxy-3-(2-methylbutylazaniumyl)propyl]azaniumyl]methyl]-2-methylhexadecyl]azaniumyl]hexyl-trimethylazanium chloride?
The canonical SMILES for 6-[[14-(azaniumylmethyl)-6-[(decylazaniumyl)methyl]-10-[[[2-hydroxy-3-(2-methylbutylazaniumyl)propyl]azaniumyl]methyl]-2-methylhexadecyl]azaniumyl]hexyl-trimethylazanium chloride is CCCCCCCCCC[NH2+]CC(CCCC(C)C[NH2+]CCCCCC[N+](C)(C)C)CCCC(CCCC(CC)C[NH3+])C[NH2+]CC(O)C[NH2+]CC(C)CC.[Cl-].
What is the InChIKey of 6-[[14-(azaniumylmethyl)-6-[(decylazaniumyl)methyl]-10-[[[2-hydroxy-3-(2-methylbutylazaniumyl)propyl]azaniumyl]methyl]-2-methylhexadecyl]azaniumyl]hexyl-trimethylazanium chloride?
The InChIKey is RORFAKQFFIWUDX-UHFFFAOYSA-R. The full InChI is InChI=1S/C47H103N6O.ClH/c1-9-12-13-14-15-16-17-20-33-50-38-45(28-23-26-43(5)37-49-32-21-18-19-22-34-53(6,7)8)30-25-31-46(29-24-27-44(11-3)35-48)39-52-41-47(54)40-51-36-42(4)10-2;/h42-47,49-52,54H,9-41,48H2,1-8H3;1H/q+1;/p+4.
What are the key properties of 6-[[14-(azaniumylmethyl)-6-[(decylazaniumyl)methyl]-10-[[[2-hydroxy-3-(2-methylbutylazaniumyl)propyl]azaniumyl]methyl]-2-methylhexadecyl]azaniumyl]hexyl-trimethylazanium chloride?
6-[[14-(azaniumylmethyl)-6-[(decylazaniumyl)methyl]-10-[[[2-hydroxy-3-(2-methylbutylazaniumyl)propyl]azaniumyl]methyl]-2-methylhexadecyl]azaniumyl]hexyl-trimethylazanium chloride has a molecular weight of 808.87 g/mol, XLogP of 1.71, 43 rotatable bonds, 6 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[14-(azaniumylmethyl)-6-[(decylazaniumyl)methyl]-10-[[[2-hydroxy-3-(2-methylbutylazaniumyl)propyl]azaniumyl]methyl]-2-methylhexadecyl]azaniumyl]hexyl-trimethylazanium chloride is sourced from PubChem (CID 58757951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).