sodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide

C17H23BrNNaO5S — CID 163296952

IUPACsodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide
SMILESCC1=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc2C1(C)C.[Br-].[Na+]
InChIInChI=1S/C17H23NO5S.BrH.Na/c1-12-17(2,3)14-11-13(24(21,22)23)8-9-15(14)18(12)10-6-4-5-7-16(19)20;;/h8-9,11H,4-7,10H2,1-3H3,(H-,19,20,21,22,23);1H;/q;;+1/p-1
InChIKeyUMMMUDZCHFSZQF-UHFFFAOYSA-M
MW456.33 g/mol
LogP-3.36
Rot. Bonds7

About sodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide

sodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide (PubChem CID 163296952) has the molecular formula C17H23BrNNaO5S and a molecular weight of 456.33 g/mol. Its IUPAC name is sodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide.

Molecular Properties

Compound Namesodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide
PubChem CID163296952
Molecular FormulaC17H23BrNNaO5S
Molecular Weight456.33 g/mol
Exact Mass455.04
IUPAC Namesodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide
SMILESCC1=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc2C1(C)C.[Br-].[Na+]
InChIInChI=1S/C17H23NO5S.BrH.Na/c1-12-17(2,3)14-11-13(24(21,22)23)8-9-15(14)18(12)10-6-4-5-7-16(19)20;;/h8-9,11H,4-7,10H2,1-3H3,(H-,19,20,21,22,23);1H;/q;;+1/p-1
InChIKeyUMMMUDZCHFSZQF-UHFFFAOYSA-M
XLogP-3.36
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 5-3.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid
CID 173002736
5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid
CID 58174617
1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172756215
1-butyl-2,3,3-trimethylindol-1-ium-5-sulfonate
CID 23283828
6-(5-ethyl-2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid
CID 58152995
1-[6-[[7-carboxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]heptyl]amino]-6-oxohexyl]-2,3,3-trimethylindol-1-ium-5-sulfonate
CID 59855442
3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt
CID 87497882
6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide
CID 68533817
6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 123963457
CID 172786191
CID 172786191
2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate;carboxymethyl(trimethyl)azanium
CID 86589125
6-[2-(2-aminoethenyl)-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123535919

Frequently Asked Questions

What is the IUPAC name of sodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide?
The IUPAC name of sodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide (CID 163296952) is sodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide.
What is the SMILES notation for sodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide?
The canonical SMILES for sodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide is CC1=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc2C1(C)C.[Br-].[Na+].
What is the InChIKey of sodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide?
The InChIKey is UMMMUDZCHFSZQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23NO5S.BrH.Na/c1-12-17(2,3)14-11-13(24(21,22)23)8-9-15(14)18(12)10-6-4-5-7-16(19)20;;/h8-9,11H,4-7,10H2,1-3H3,(H-,19,20,21,22,23);1H;/q;;+1/p-1.
What are the key properties of sodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide?
sodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide has a molecular weight of 456.33 g/mol, XLogP of -3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide is sourced from PubChem (CID 163296952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).