ethyl-bis(2-ethylhexyl)-methylazanium sulfate

C19H42NO4S- — CID 139595879

IUPACethyl-bis(2-ethylhexyl)-methylazanium sulfate
SMILESCCCCC(CC)C[N+](C)(CC)CC(CC)CCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/C19H42N.H2O4S/c1-7-12-14-18(9-3)16-20(6,11-5)17-19(10-4)15-13-8-2;1-5(2,3)4/h18-19H,7-17H2,1-6H3;(H2,1,2,3,4)/q+1;/p-2
InChIKeyLDIXXACCXIBZDR-UHFFFAOYSA-L
MW380.62 g/mol
LogP4.55
Rot. Bonds13

About ethyl-bis(2-ethylhexyl)-methylazanium sulfate

ethyl-bis(2-ethylhexyl)-methylazanium sulfate (PubChem CID 139595879) has the molecular formula C19H42NO4S- and a molecular weight of 380.62 g/mol. Its IUPAC name is ethyl-bis(2-ethylhexyl)-methylazanium sulfate.

Molecular Properties

Compound Nameethyl-bis(2-ethylhexyl)-methylazanium sulfate
PubChem CID139595879
Molecular FormulaC19H42NO4S-
Molecular Weight380.62 g/mol
Exact Mass380.28
IUPAC Nameethyl-bis(2-ethylhexyl)-methylazanium sulfate
SMILESCCCCC(CC)C[N+](C)(CC)CC(CC)CCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/C19H42N.H2O4S/c1-7-12-14-18(9-3)16-20(6,11-5)17-19(10-4)15-13-8-2;1-5(2,3)4/h18-19H,7-17H2,1-6H3;(H2,1,2,3,4)/q+1;/p-2
InChIKeyLDIXXACCXIBZDR-UHFFFAOYSA-L
XLogP4.55
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.62
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-bis(2-ethylhexyl)-methylazanium sulfate?
The IUPAC name of ethyl-bis(2-ethylhexyl)-methylazanium sulfate (CID 139595879) is ethyl-bis(2-ethylhexyl)-methylazanium sulfate.
What is the SMILES notation for ethyl-bis(2-ethylhexyl)-methylazanium sulfate?
The canonical SMILES for ethyl-bis(2-ethylhexyl)-methylazanium sulfate is CCCCC(CC)C[N+](C)(CC)CC(CC)CCCC.O=S(=O)([O-])[O-].
What is the InChIKey of ethyl-bis(2-ethylhexyl)-methylazanium sulfate?
The InChIKey is LDIXXACCXIBZDR-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H42N.H2O4S/c1-7-12-14-18(9-3)16-20(6,11-5)17-19(10-4)15-13-8-2;1-5(2,3)4/h18-19H,7-17H2,1-6H3;(H2,1,2,3,4)/q+1;/p-2.
What are the key properties of ethyl-bis(2-ethylhexyl)-methylazanium sulfate?
ethyl-bis(2-ethylhexyl)-methylazanium sulfate has a molecular weight of 380.62 g/mol, XLogP of 4.55, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-bis(2-ethylhexyl)-methylazanium sulfate is sourced from PubChem (CID 139595879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).