(3-ethyl-3,5-dimethyl-2-methylidenehexyl)-dimethyl-(3-sulfanylpropyl)azanium

C16H34NS+ — CID 135293649

IUPAC(3-ethyl-3,5-dimethyl-2-methylidenehexyl)-dimethyl-(3-sulfanylpropyl)azanium
SMILESC=C(C[N+](C)(C)CCCS)C(C)(CC)CC(C)C
InChIInChI=1S/C16H33NS/c1-8-16(5,12-14(2)3)15(4)13-17(6,7)10-9-11-18/h14H,4,8-13H2,1-3,5-7H3/p+1
InChIKeyWDOBZMNVZGJGSP-UHFFFAOYSA-O
MW272.52 g/mol
LogP4.40
Rot. Bonds9

About (3-ethyl-3,5-dimethyl-2-methylidenehexyl)-dimethyl-(3-sulfanylpropyl)azanium

(3-ethyl-3,5-dimethyl-2-methylidenehexyl)-dimethyl-(3-sulfanylpropyl)azanium (PubChem CID 135293649) has the molecular formula C16H34NS+ and a molecular weight of 272.52 g/mol. Its IUPAC name is (3-ethyl-3,5-dimethyl-2-methylidenehexyl)-dimethyl-(3-sulfanylpropyl)azanium.

Molecular Properties

Compound Name(3-ethyl-3,5-dimethyl-2-methylidenehexyl)-dimethyl-(3-sulfanylpropyl)azanium
PubChem CID135293649
Molecular FormulaC16H34NS+
Molecular Weight272.52 g/mol
Exact Mass272.24
IUPAC Name(3-ethyl-3,5-dimethyl-2-methylidenehexyl)-dimethyl-(3-sulfanylpropyl)azanium
SMILESC=C(C[N+](C)(C)CCCS)C(C)(CC)CC(C)C
InChIInChI=1S/C16H33NS/c1-8-16(5,12-14(2)3)15(4)13-17(6,7)10-9-11-18/h14H,4,8-13H2,1-3,5-7H3/p+1
InChIKeyWDOBZMNVZGJGSP-UHFFFAOYSA-O
XLogP4.40
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-3,5-dimethyl-2-methylidenehexyl)-dimethyl-(3-sulfanylpropyl)azanium?
The IUPAC name of (3-ethyl-3,5-dimethyl-2-methylidenehexyl)-dimethyl-(3-sulfanylpropyl)azanium (CID 135293649) is (3-ethyl-3,5-dimethyl-2-methylidenehexyl)-dimethyl-(3-sulfanylpropyl)azanium.
What is the SMILES notation for (3-ethyl-3,5-dimethyl-2-methylidenehexyl)-dimethyl-(3-sulfanylpropyl)azanium?
The canonical SMILES for (3-ethyl-3,5-dimethyl-2-methylidenehexyl)-dimethyl-(3-sulfanylpropyl)azanium is C=C(C[N+](C)(C)CCCS)C(C)(CC)CC(C)C.
What is the InChIKey of (3-ethyl-3,5-dimethyl-2-methylidenehexyl)-dimethyl-(3-sulfanylpropyl)azanium?
The InChIKey is WDOBZMNVZGJGSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H33NS/c1-8-16(5,12-14(2)3)15(4)13-17(6,7)10-9-11-18/h14H,4,8-13H2,1-3,5-7H3/p+1.
What are the key properties of (3-ethyl-3,5-dimethyl-2-methylidenehexyl)-dimethyl-(3-sulfanylpropyl)azanium?
(3-ethyl-3,5-dimethyl-2-methylidenehexyl)-dimethyl-(3-sulfanylpropyl)azanium has a molecular weight of 272.52 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-3,5-dimethyl-2-methylidenehexyl)-dimethyl-(3-sulfanylpropyl)azanium is sourced from PubChem (CID 135293649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).