ethyl-tris(6-methylheptyl)azanium

C26H56N+ — CID 19849312

IUPACethyl-tris(6-methylheptyl)azanium
SMILESCC[N+](CCCCCC(C)C)(CCCCCC(C)C)CCCCCC(C)C
InChIInChI=1S/C26H56N/c1-8-27(21-15-9-12-18-24(2)3,22-16-10-13-19-25(4)5)23-17-11-14-20-26(6)7/h24-26H,8-23H2,1-7H3/q+1
InChIKeyNAUDAPQVCDBOAU-UHFFFAOYSA-N
MW382.74 g/mol
LogP8.47
Rot. Bonds19

About ethyl-tris(6-methylheptyl)azanium

ethyl-tris(6-methylheptyl)azanium (PubChem CID 19849312) has the molecular formula C26H56N+ and a molecular weight of 382.74 g/mol. Its IUPAC name is ethyl-tris(6-methylheptyl)azanium.

Molecular Properties

Compound Nameethyl-tris(6-methylheptyl)azanium
PubChem CID19849312
Molecular FormulaC26H56N+
Molecular Weight382.74 g/mol
Exact Mass382.44
IUPAC Nameethyl-tris(6-methylheptyl)azanium
SMILESCC[N+](CCCCCC(C)C)(CCCCCC(C)C)CCCCCC(C)C
InChIInChI=1S/C26H56N/c1-8-27(21-15-9-12-18-24(2)3,22-16-10-13-19-25(4)5)23-17-11-14-20-26(6)7/h24-26H,8-23H2,1-7H3/q+1
InChIKeyNAUDAPQVCDBOAU-UHFFFAOYSA-N
XLogP8.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.74
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

tris-decyl(4-methylpentyl)azanium
CID 156729698
ethyl-dimethyl-(16-methylheptadecyl)azanium
CID 11965084
bis(2-hydroxyethyl)-(12-methyltridecyl)-propylazanium
CID 175917959
2,22-dimethyltricosane
CID 58100191
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
methyl-tris(8-methylnonyl)azanium
CID 19958085
didecyl-ethyl-octylazanium
CID 172694602
dimethyl-bis(6-methylheptyl)azanium chloride
CID 86159074
dimethyl-bis(7-methyloctyl)azanium chloride
CID 18689480
dimethyl-bis(16-methylheptadecyl)azanium chloride
CID 23440613
triethyl-[15-(triethylazaniumyl)pentadecyl]azanium diiodide
CID 24840909
hexadecyl-dimethyl-(5-methylhexyl)azanium
CID 160742680

Frequently Asked Questions

What is the IUPAC name of ethyl-tris(6-methylheptyl)azanium?
The IUPAC name of ethyl-tris(6-methylheptyl)azanium (CID 19849312) is ethyl-tris(6-methylheptyl)azanium.
What is the SMILES notation for ethyl-tris(6-methylheptyl)azanium?
The canonical SMILES for ethyl-tris(6-methylheptyl)azanium is CC[N+](CCCCCC(C)C)(CCCCCC(C)C)CCCCCC(C)C.
What is the InChIKey of ethyl-tris(6-methylheptyl)azanium?
The InChIKey is NAUDAPQVCDBOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H56N/c1-8-27(21-15-9-12-18-24(2)3,22-16-10-13-19-25(4)5)23-17-11-14-20-26(6)7/h24-26H,8-23H2,1-7H3/q+1.
What are the key properties of ethyl-tris(6-methylheptyl)azanium?
ethyl-tris(6-methylheptyl)azanium has a molecular weight of 382.74 g/mol, XLogP of 8.47, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-tris(6-methylheptyl)azanium is sourced from PubChem (CID 19849312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).