sodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid

C16H23NNaO5S+ — CID 173002736

IUPACsodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid
SMILESCC1=[N+](CCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C.[H-].[Na+]
InChIInChI=1S/C16H21NO5S.Na.H/c1-11-16(2,3)13-10-12(23(20,21)22)7-8-14(13)17(11)9-5-4-6-15(18)19;;/h7-8,10H,4-6,9H2,1-3H3,(H-,18,19,20,21,22);;/q;+1;-1/p+1
InChIKeyFWCQVLSDWXXBHJ-UHFFFAOYSA-O
MW364.42 g/mol
LogP-0.30
Rot. Bonds6

About sodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid

sodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid (PubChem CID 173002736) has the molecular formula C16H23NNaO5S+ and a molecular weight of 364.42 g/mol. Its IUPAC name is sodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid.

Molecular Properties

Compound Namesodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid
PubChem CID173002736
Molecular FormulaC16H23NNaO5S+
Molecular Weight364.42 g/mol
Exact Mass364.12
IUPAC Namesodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid
SMILESCC1=[N+](CCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C.[H-].[Na+]
InChIInChI=1S/C16H21NO5S.Na.H/c1-11-16(2,3)13-10-12(23(20,21)22)7-8-14(13)17(11)9-5-4-6-15(18)19;;/h7-8,10H,4-6,9H2,1-3H3,(H-,18,19,20,21,22);;/q;+1;-1/p+1
InChIKeyFWCQVLSDWXXBHJ-UHFFFAOYSA-O
XLogP-0.30
TPSA94.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide
CID 163296952
sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87803043
5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid
CID 58174617
6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 123963457
5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid
CID 86635535
6-[2-(2-aminoethenyl)-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123535919
trimethyl-[3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propyl]azanium dibromide
CID 166048355
6-(5-ethyl-2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid
CID 58152995
6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid
CID 87281775
6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide
CID 68533817
1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172756215
6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 58937777

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid?
The IUPAC name of sodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid (CID 173002736) is sodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid.
What is the SMILES notation for sodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid?
The canonical SMILES for sodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid is CC1=[N+](CCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C.[H-].[Na+].
What is the InChIKey of sodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid?
The InChIKey is FWCQVLSDWXXBHJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21NO5S.Na.H/c1-11-16(2,3)13-10-12(23(20,21)22)7-8-14(13)17(11)9-5-4-6-15(18)19;;/h7-8,10H,4-6,9H2,1-3H3,(H-,18,19,20,21,22);;/q;+1;-1/p+1.
What are the key properties of sodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid?
sodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid has a molecular weight of 364.42 g/mol, XLogP of -0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid is sourced from PubChem (CID 173002736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).