tris-decyl(4-methylpentyl)azanium

C36H76N+ — CID 156729698

IUPACtris-decyl(4-methylpentyl)azanium
SMILESCCCCCCCCCC[N+](CCCCCCCCCC)(CCCCCCCCCC)CCCC(C)C
InChIInChI=1S/C36H76N/c1-6-9-12-15-18-21-24-27-32-37(35-30-31-36(4)5,33-28-25-22-19-16-13-10-7-2)34-29-26-23-20-17-14-11-8-3/h36H,6-35H2,1-5H3/q+1
InChIKeyXKIIPSVCBCQCBH-UHFFFAOYSA-N
MW523.01 g/mol
LogP12.66
Rot. Bonds31

About tris-decyl(4-methylpentyl)azanium

tris-decyl(4-methylpentyl)azanium (PubChem CID 156729698) has the molecular formula C36H76N+ and a molecular weight of 523.01 g/mol. Its IUPAC name is tris-decyl(4-methylpentyl)azanium.

Molecular Properties

Compound Nametris-decyl(4-methylpentyl)azanium
PubChem CID156729698
Molecular FormulaC36H76N+
Molecular Weight523.01 g/mol
Exact Mass522.60
IUPAC Nametris-decyl(4-methylpentyl)azanium
SMILESCCCCCCCCCC[N+](CCCCCCCCCC)(CCCCCCCCCC)CCCC(C)C
InChIInChI=1S/C36H76N/c1-6-9-12-15-18-21-24-27-32-37(35-30-31-36(4)5,33-28-25-22-19-16-13-10-7-2)34-29-26-23-20-17-14-11-8-3/h36H,6-35H2,1-5H3/q+1
InChIKeyXKIIPSVCBCQCBH-UHFFFAOYSA-N
XLogP12.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds31
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.01
LogP ≤ 512.66
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

methyl-(4-methylpentyl)-di(undecyl)azanium
CID 167409272
hexadecyl-dimethyl-(5-methylhexyl)azanium
CID 160742680
2-methylpentaoctacontane
CID 90745672
2-methyldecane
CID 23415
2-methyltetratriacontane
CID 14275207
2-methyloctacosane
CID 519147
hexyl(trioctadecyl)azanium
CID 87809933
pentyl-tri(tridecyl)azanium
CID 87897500
octyl-tri(pentadecyl)azanium
CID 87809127
tri(heptadecyl)-octylazanium
CID 87809516
dodecyl(triheptyl)azanium
CID 12049151
decyl-tri(undecyl)azanium
CID 87810629

Frequently Asked Questions

What is the IUPAC name of tris-decyl(4-methylpentyl)azanium?
The IUPAC name of tris-decyl(4-methylpentyl)azanium (CID 156729698) is tris-decyl(4-methylpentyl)azanium.
What is the SMILES notation for tris-decyl(4-methylpentyl)azanium?
The canonical SMILES for tris-decyl(4-methylpentyl)azanium is CCCCCCCCCC[N+](CCCCCCCCCC)(CCCCCCCCCC)CCCC(C)C.
What is the InChIKey of tris-decyl(4-methylpentyl)azanium?
The InChIKey is XKIIPSVCBCQCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H76N/c1-6-9-12-15-18-21-24-27-32-37(35-30-31-36(4)5,33-28-25-22-19-16-13-10-7-2)34-29-26-23-20-17-14-11-8-3/h36H,6-35H2,1-5H3/q+1.
What are the key properties of tris-decyl(4-methylpentyl)azanium?
tris-decyl(4-methylpentyl)azanium has a molecular weight of 523.01 g/mol, XLogP of 12.66, 31 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris-decyl(4-methylpentyl)azanium is sourced from PubChem (CID 156729698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).