methyl-(4-methylpentyl)-di(undecyl)azanium

C29H62N+ — CID 167409272

IUPACmethyl-(4-methylpentyl)-di(undecyl)azanium
SMILESCCCCCCCCCCC[N+](C)(CCCCCCCCCCC)CCCC(C)C
InChIInChI=1S/C29H62N/c1-6-8-10-12-14-16-18-20-22-26-30(5,28-24-25-29(3)4)27-23-21-19-17-15-13-11-9-7-2/h29H,6-28H2,1-5H3/q+1
InChIKeyBMMQYKZQJMAEOJ-UHFFFAOYSA-N
MW424.82 g/mol
LogP9.93
Rot. Bonds24

About methyl-(4-methylpentyl)-di(undecyl)azanium

methyl-(4-methylpentyl)-di(undecyl)azanium (PubChem CID 167409272) has the molecular formula C29H62N+ and a molecular weight of 424.82 g/mol. Its IUPAC name is methyl-(4-methylpentyl)-di(undecyl)azanium.

Molecular Properties

Compound Namemethyl-(4-methylpentyl)-di(undecyl)azanium
PubChem CID167409272
Molecular FormulaC29H62N+
Molecular Weight424.82 g/mol
Exact Mass424.49
IUPAC Namemethyl-(4-methylpentyl)-di(undecyl)azanium
SMILESCCCCCCCCCCC[N+](C)(CCCCCCCCCCC)CCCC(C)C
InChIInChI=1S/C29H62N/c1-6-8-10-12-14-16-18-20-22-26-30(5,28-24-25-29(3)4)27-23-21-19-17-15-13-11-9-7-2/h29H,6-28H2,1-5H3/q+1
InChIKeyBMMQYKZQJMAEOJ-UHFFFAOYSA-N
XLogP9.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.82
LogP ≤ 59.93
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
methyl-tris(8-methylnonyl)azanium
CID 19958085
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
decyl-heptyl-hexyl-methylazanium
CID 87904248
hexadecyl-dimethyl-(5-methylhexyl)azanium
CID 160742680
methyl(trioctyl)azanium;hydrochloride
CID 174428259
methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium
CID 19839253
methyl-tri(nonyl)azanium iodide
CID 88652767
triheptyl(methyl)azanium hydroxide
CID 87534234
trihexyl(methyl)azanium iodide
CID 87252050
butyl-dodecyl-methyl-octylazanium
CID 71382086

Frequently Asked Questions

What is the IUPAC name of methyl-(4-methylpentyl)-di(undecyl)azanium?
The IUPAC name of methyl-(4-methylpentyl)-di(undecyl)azanium (CID 167409272) is methyl-(4-methylpentyl)-di(undecyl)azanium.
What is the SMILES notation for methyl-(4-methylpentyl)-di(undecyl)azanium?
The canonical SMILES for methyl-(4-methylpentyl)-di(undecyl)azanium is CCCCCCCCCCC[N+](C)(CCCCCCCCCCC)CCCC(C)C.
What is the InChIKey of methyl-(4-methylpentyl)-di(undecyl)azanium?
The InChIKey is BMMQYKZQJMAEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H62N/c1-6-8-10-12-14-16-18-20-22-26-30(5,28-24-25-29(3)4)27-23-21-19-17-15-13-11-9-7-2/h29H,6-28H2,1-5H3/q+1.
What are the key properties of methyl-(4-methylpentyl)-di(undecyl)azanium?
methyl-(4-methylpentyl)-di(undecyl)azanium has a molecular weight of 424.82 g/mol, XLogP of 9.93, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(4-methylpentyl)-di(undecyl)azanium is sourced from PubChem (CID 167409272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).