diethyl-heptyl-[4-(4-methylphenyl)butyl]azanium;1-methyl-4-methylsulfanylbenzene

C30H50NS+ — CID 176697815

IUPACdiethyl-heptyl-[4-(4-methylphenyl)butyl]azanium;1-methyl-4-methylsulfanylbenzene
SMILESCCCCCCC[N+](CC)(CC)CCCCc1ccc(C)cc1.CSc1ccc(C)cc1
InChIInChI=1S/C22H40N.C8H10S/c1-5-8-9-10-12-19-23(6-2,7-3)20-13-11-14-22-17-15-21(4)16-18-22;1-7-3-5-8(9-2)6-4-7/h15-18H,5-14,19-20H2,1-4H3;3-6H,1-2H3/q+1;
InChIKeyJEPKWRJIPUSSPK-UHFFFAOYSA-N
MW456.80 g/mol
LogP8.86
Rot. Bonds14

About diethyl-heptyl-[4-(4-methylphenyl)butyl]azanium;1-methyl-4-methylsulfanylbenzene

diethyl-heptyl-[4-(4-methylphenyl)butyl]azanium;1-methyl-4-methylsulfanylbenzene (PubChem CID 176697815) has the molecular formula C30H50NS+ and a molecular weight of 456.80 g/mol. Its IUPAC name is diethyl-heptyl-[4-(4-methylphenyl)butyl]azanium;1-methyl-4-methylsulfanylbenzene.

Molecular Properties

Compound Namediethyl-heptyl-[4-(4-methylphenyl)butyl]azanium;1-methyl-4-methylsulfanylbenzene
PubChem CID176697815
Molecular FormulaC30H50NS+
Molecular Weight456.80 g/mol
Exact Mass456.37
IUPAC Namediethyl-heptyl-[4-(4-methylphenyl)butyl]azanium;1-methyl-4-methylsulfanylbenzene
SMILESCCCCCCC[N+](CC)(CC)CCCCc1ccc(C)cc1.CSc1ccc(C)cc1
InChIInChI=1S/C22H40N.C8H10S/c1-5-8-9-10-12-19-23(6-2,7-3)20-13-11-14-22-17-15-21(4)16-18-22;1-7-3-5-8(9-2)6-4-7/h15-18H,5-14,19-20H2,1-4H3;3-6H,1-2H3/q+1;
InChIKeyJEPKWRJIPUSSPK-UHFFFAOYSA-N
XLogP8.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.80
LogP ≤ 58.86
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-hexyl-4-(4-methylphenyl)sulfanylbenzene
CID 143882001
1-methyl-4-octylbenzene
CID 11052746
diethyl-heptyl-[4-(4-hydroxyphenyl)butyl]azanium
CID 12951761
triethyl-[6-[4-[6-(triethylazaniumyl)hexyl]phenyl]hexyl]azanium dichloride
CID 19907413
3-(4-chlorophenyl)propyl-diethyl-heptylazanium bromide
CID 12951769
diethyl-[4-(4-fluorophenyl)butyl]-heptylazanium;methanesulfonic acid
CID 88732741
diethyl-hexyl-(3-phenylpropyl)azanium bromide
CID 12951746
bis(4-methylphenyl)-(4-octylphenyl)sulfanium
CID 58445641
1-hexyl-4-methylbenzene;toluene
CID 173071388
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977
carbon dioxide;1-methyl-4-pentylbenzene
CID 161302666

Frequently Asked Questions

What is the IUPAC name of diethyl-heptyl-[4-(4-methylphenyl)butyl]azanium;1-methyl-4-methylsulfanylbenzene?
The IUPAC name of diethyl-heptyl-[4-(4-methylphenyl)butyl]azanium;1-methyl-4-methylsulfanylbenzene (CID 176697815) is diethyl-heptyl-[4-(4-methylphenyl)butyl]azanium;1-methyl-4-methylsulfanylbenzene.
What is the SMILES notation for diethyl-heptyl-[4-(4-methylphenyl)butyl]azanium;1-methyl-4-methylsulfanylbenzene?
The canonical SMILES for diethyl-heptyl-[4-(4-methylphenyl)butyl]azanium;1-methyl-4-methylsulfanylbenzene is CCCCCCC[N+](CC)(CC)CCCCc1ccc(C)cc1.CSc1ccc(C)cc1.
What is the InChIKey of diethyl-heptyl-[4-(4-methylphenyl)butyl]azanium;1-methyl-4-methylsulfanylbenzene?
The InChIKey is JEPKWRJIPUSSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N.C8H10S/c1-5-8-9-10-12-19-23(6-2,7-3)20-13-11-14-22-17-15-21(4)16-18-22;1-7-3-5-8(9-2)6-4-7/h15-18H,5-14,19-20H2,1-4H3;3-6H,1-2H3/q+1;.
What are the key properties of diethyl-heptyl-[4-(4-methylphenyl)butyl]azanium;1-methyl-4-methylsulfanylbenzene?
diethyl-heptyl-[4-(4-methylphenyl)butyl]azanium;1-methyl-4-methylsulfanylbenzene has a molecular weight of 456.80 g/mol, XLogP of 8.86, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-heptyl-[4-(4-methylphenyl)butyl]azanium;1-methyl-4-methylsulfanylbenzene is sourced from PubChem (CID 176697815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).