sodium 6-(131I)iodo-2,3,3-trimethyl-1-propyl-5H-indol-1-ium-5-ide

C14H18INNa+ — CID 58489095

IUPACsodium 6-(131I)iodo-2,3,3-trimethyl-1-propyl-5H-indol-1-ium-5-ide
SMILESCCC[N+]1=C(C)C(C)(C)c2c[c-]c([131I])cc21.[Na+]
InChIInChI=1S/C14H18IN.Na/c1-5-8-16-10(2)14(3,4)12-7-6-11(15)9-13(12)16;/h7,9H,5,8H2,1-4H3;/q;+1/i15+4;
InChIKeyHMRUOXCTXSSOFD-TZGNFBSBSA-N
MW354.20 g/mol
LogP0.90
Rot. Bonds2

About sodium 6-(131I)iodo-2,3,3-trimethyl-1-propyl-5H-indol-1-ium-5-ide

sodium 6-(131I)iodo-2,3,3-trimethyl-1-propyl-5H-indol-1-ium-5-ide (PubChem CID 58489095) has the molecular formula C14H18INNa+ and a molecular weight of 354.20 g/mol. Its IUPAC name is sodium 6-(131I)iodo-2,3,3-trimethyl-1-propyl-5H-indol-1-ium-5-ide.

Molecular Properties

Compound Namesodium 6-(131I)iodo-2,3,3-trimethyl-1-propyl-5H-indol-1-ium-5-ide
PubChem CID58489095
Molecular FormulaC14H18INNa+
Molecular Weight354.20 g/mol
Exact Mass354.04
IUPAC Namesodium 6-(131I)iodo-2,3,3-trimethyl-1-propyl-5H-indol-1-ium-5-ide
SMILESCCC[N+]1=C(C)C(C)(C)c2c[c-]c([131I])cc21.[Na+]
InChIInChI=1S/C14H18IN.Na/c1-5-8-16-10(2)14(3,4)12-7-6-11(15)9-13(12)16;/h7,9H,5,8H2,1-4H3;/q;+1/i15+4;
InChIKeyHMRUOXCTXSSOFD-TZGNFBSBSA-N
XLogP0.90
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

sodium 7-(18F)fluoro-2,3,3-trimethyl-1-propyl-5H-indol-1-ium-5-ide
CID 58489082
sodium 7-iodo-2,3,3-trimethyl-1-propyl-5H-indol-1-ium-5-ide
CID 58489085
sodium 4-iodo-2,3,3-trimethyl-1-propyl-5H-indol-1-ium-5-ide
CID 58489087
sodium 7-(131I)iodo-2,3,3-trimethyl-1-propyl-5H-indol-1-ium-5-ide
CID 58489090
sodium 4-(131I)iodo-2,3,3-trimethyl-1-propyl-5H-indol-1-ium-5-ide
CID 58489093
sodium 6-iodo-2,3,3-trimethyl-1-propyl-5H-indol-1-ium-5-ide
CID 58489097
potassium 1-ethyl-2,3,3-trimethyl-5H-indol-1-ium-5-ide
CID 140660238
1,2,3,3-Tetramethyl-5,6-dihydroindol-1-ium
CID 143434364

Frequently Asked Questions

What is the IUPAC name of sodium 6-(131I)iodo-2,3,3-trimethyl-1-propyl-5H-indol-1-ium-5-ide?
The IUPAC name of sodium 6-(131I)iodo-2,3,3-trimethyl-1-propyl-5H-indol-1-ium-5-ide (CID 58489095) is sodium 6-(131I)iodo-2,3,3-trimethyl-1-propyl-5H-indol-1-ium-5-ide.
What is the SMILES notation for sodium 6-(131I)iodo-2,3,3-trimethyl-1-propyl-5H-indol-1-ium-5-ide?
The canonical SMILES for sodium 6-(131I)iodo-2,3,3-trimethyl-1-propyl-5H-indol-1-ium-5-ide is CCC[N+]1=C(C)C(C)(C)c2c[c-]c([131I])cc21.[Na+].
What is the InChIKey of sodium 6-(131I)iodo-2,3,3-trimethyl-1-propyl-5H-indol-1-ium-5-ide?
The InChIKey is HMRUOXCTXSSOFD-TZGNFBSBSA-N. The full InChI is InChI=1S/C14H18IN.Na/c1-5-8-16-10(2)14(3,4)12-7-6-11(15)9-13(12)16;/h7,9H,5,8H2,1-4H3;/q;+1/i15+4;.
What are the key properties of sodium 6-(131I)iodo-2,3,3-trimethyl-1-propyl-5H-indol-1-ium-5-ide?
sodium 6-(131I)iodo-2,3,3-trimethyl-1-propyl-5H-indol-1-ium-5-ide has a molecular weight of 354.20 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-(131I)iodo-2,3,3-trimethyl-1-propyl-5H-indol-1-ium-5-ide is sourced from PubChem (CID 58489095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).