ethyl-[17-(ethyl-methyl-propylazaniumyl)heptadecyl]-methyl-propylazanium

C29H64N2+2 — CID 15871992

IUPACethyl-[17-(ethyl-methyl-propylazaniumyl)heptadecyl]-methyl-propylazanium
SMILESCCC[N+](C)(CC)CCCCCCCCCCCCCCCCC[N+](C)(CC)CCC
InChIInChI=1S/C29H64N2/c1-7-26-30(5,9-3)28-24-22-20-18-16-14-12-11-13-15-17-19-21-23-25-29-31(6,10-4)27-8-2/h7-29H2,1-6H3/q+2
InChIKeySHYJKTBCZMYIET-UHFFFAOYSA-N
MW440.85 g/mol
LogP8.59
Rot. Bonds24

About ethyl-[17-(ethyl-methyl-propylazaniumyl)heptadecyl]-methyl-propylazanium

ethyl-[17-(ethyl-methyl-propylazaniumyl)heptadecyl]-methyl-propylazanium (PubChem CID 15871992) has the molecular formula C29H64N2+2 and a molecular weight of 440.85 g/mol. Its IUPAC name is ethyl-[17-(ethyl-methyl-propylazaniumyl)heptadecyl]-methyl-propylazanium.

Molecular Properties

Compound Nameethyl-[17-(ethyl-methyl-propylazaniumyl)heptadecyl]-methyl-propylazanium
PubChem CID15871992
Molecular FormulaC29H64N2+2
Molecular Weight440.85 g/mol
Exact Mass440.51
IUPAC Nameethyl-[17-(ethyl-methyl-propylazaniumyl)heptadecyl]-methyl-propylazanium
SMILESCCC[N+](C)(CC)CCCCCCCCCCCCCCCCC[N+](C)(CC)CCC
InChIInChI=1S/C29H64N2/c1-7-26-30(5,9-3)28-24-22-20-18-16-14-12-11-13-15-17-19-21-23-25-29-31(6,10-4)27-8-2/h7-29H2,1-6H3/q+2
InChIKeySHYJKTBCZMYIET-UHFFFAOYSA-N
XLogP8.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.85
LogP ≤ 58.59
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

dibutyl-ethyl-methylazanium;ethyl-hexyl-methyl-propylazanium
CID 87517181
ethyl-methyl-di(undecyl)azanium
CID 156729684
butyl-ethyl-methyl-pentylazanium
CID 87508333
dodecyl-diethyl-methylazanium
CID 14494908
docosyl-diethyl-methylazanium chloride
CID 87975854
decyl-methyl-dipropylazanium bromide
CID 127262908
dibutyl-ethyl-methylazanium chloride
CID 22486999
tris(ethyl-hexyl-methyl-pentylazanium);phosphate
CID 175528872
ethyl-hexyl-(2-hydroxyethyl)-methylazanium
CID 150177845
butyl-diethyl-methylazanium;butyl(trimethyl)azanium;decyl(trimethyl)azanium;dibutyl(dimethyl)azanium;dibutyl-ethyl-methylazanium;heptyl(trimethyl)azanium;hexyl(trimethyl)azanium;methyl(tripropyl)azanium;triethyl(methyl)azanium;trimethyl(nonyl)azanium;trimethyl(octyl)azanium
CID 162245053
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989

Frequently Asked Questions

What is the IUPAC name of ethyl-[17-(ethyl-methyl-propylazaniumyl)heptadecyl]-methyl-propylazanium?
The IUPAC name of ethyl-[17-(ethyl-methyl-propylazaniumyl)heptadecyl]-methyl-propylazanium (CID 15871992) is ethyl-[17-(ethyl-methyl-propylazaniumyl)heptadecyl]-methyl-propylazanium.
What is the SMILES notation for ethyl-[17-(ethyl-methyl-propylazaniumyl)heptadecyl]-methyl-propylazanium?
The canonical SMILES for ethyl-[17-(ethyl-methyl-propylazaniumyl)heptadecyl]-methyl-propylazanium is CCC[N+](C)(CC)CCCCCCCCCCCCCCCCC[N+](C)(CC)CCC.
What is the InChIKey of ethyl-[17-(ethyl-methyl-propylazaniumyl)heptadecyl]-methyl-propylazanium?
The InChIKey is SHYJKTBCZMYIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H64N2/c1-7-26-30(5,9-3)28-24-22-20-18-16-14-12-11-13-15-17-19-21-23-25-29-31(6,10-4)27-8-2/h7-29H2,1-6H3/q+2.
What are the key properties of ethyl-[17-(ethyl-methyl-propylazaniumyl)heptadecyl]-methyl-propylazanium?
ethyl-[17-(ethyl-methyl-propylazaniumyl)heptadecyl]-methyl-propylazanium has a molecular weight of 440.85 g/mol, XLogP of 8.59, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[17-(ethyl-methyl-propylazaniumyl)heptadecyl]-methyl-propylazanium is sourced from PubChem (CID 15871992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).