sodium;1-hexyl-2,3,3-trimethyl-5H-indol-1-ium-5-ide;sulfur trioxide

C17H25NNaO3S+ — CID 158329027

IUPACsodium;1-hexyl-2,3,3-trimethyl-5H-indol-1-ium-5-ide;sulfur trioxide
SMILESCCCCCC[N+]1=C(C)C(C)(C)c2c[c-]ccc21.O=S(=O)=O.[Na+]
InChIInChI=1S/C17H25N.Na.O3S/c1-5-6-7-10-13-18-14(2)17(3,4)15-11-8-9-12-16(15)18;;1-4(2)3/h9,11-12H,5-7,10,13H2,1-4H3;;/q;+1;
InChIKeyZRBWTBCNBCCPSA-UHFFFAOYSA-N
MW346.45 g/mol
LogP0.46
Rot. Bonds5

About sodium;1-hexyl-2,3,3-trimethyl-5H-indol-1-ium-5-ide;sulfur trioxide

sodium;1-hexyl-2,3,3-trimethyl-5H-indol-1-ium-5-ide;sulfur trioxide (PubChem CID 158329027) has the molecular formula C17H25NNaO3S+ and a molecular weight of 346.45 g/mol. Its IUPAC name is sodium;1-hexyl-2,3,3-trimethyl-5H-indol-1-ium-5-ide;sulfur trioxide.

Molecular Properties

Compound Namesodium;1-hexyl-2,3,3-trimethyl-5H-indol-1-ium-5-ide;sulfur trioxide
PubChem CID158329027
Molecular FormulaC17H25NNaO3S+
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Namesodium;1-hexyl-2,3,3-trimethyl-5H-indol-1-ium-5-ide;sulfur trioxide
SMILESCCCCCC[N+]1=C(C)C(C)(C)c2c[c-]ccc21.O=S(=O)=O.[Na+]
InChIInChI=1S/C17H25N.Na.O3S/c1-5-6-7-10-13-18-14(2)17(3,4)15-11-8-9-12-16(15)18;;1-4(2)3/h9,11-12H,5-7,10,13H2,1-4H3;;/q;+1;
InChIKeyZRBWTBCNBCCPSA-UHFFFAOYSA-N
XLogP0.46
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 145836166
CID 145836166
CID 145836167
CID 145836167
CID 171840854
CID 171840854

Frequently Asked Questions

What is the IUPAC name of sodium;1-hexyl-2,3,3-trimethyl-5H-indol-1-ium-5-ide;sulfur trioxide?
The IUPAC name of sodium;1-hexyl-2,3,3-trimethyl-5H-indol-1-ium-5-ide;sulfur trioxide (CID 158329027) is sodium;1-hexyl-2,3,3-trimethyl-5H-indol-1-ium-5-ide;sulfur trioxide.
What is the SMILES notation for sodium;1-hexyl-2,3,3-trimethyl-5H-indol-1-ium-5-ide;sulfur trioxide?
The canonical SMILES for sodium;1-hexyl-2,3,3-trimethyl-5H-indol-1-ium-5-ide;sulfur trioxide is CCCCCC[N+]1=C(C)C(C)(C)c2c[c-]ccc21.O=S(=O)=O.[Na+].
What is the InChIKey of sodium;1-hexyl-2,3,3-trimethyl-5H-indol-1-ium-5-ide;sulfur trioxide?
The InChIKey is ZRBWTBCNBCCPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N.Na.O3S/c1-5-6-7-10-13-18-14(2)17(3,4)15-11-8-9-12-16(15)18;;1-4(2)3/h9,11-12H,5-7,10,13H2,1-4H3;;/q;+1;.
What are the key properties of sodium;1-hexyl-2,3,3-trimethyl-5H-indol-1-ium-5-ide;sulfur trioxide?
sodium;1-hexyl-2,3,3-trimethyl-5H-indol-1-ium-5-ide;sulfur trioxide has a molecular weight of 346.45 g/mol, XLogP of 0.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-hexyl-2,3,3-trimethyl-5H-indol-1-ium-5-ide;sulfur trioxide is sourced from PubChem (CID 158329027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).