6-(1,1,2-trimethyl-7-sulfoindolizin-4-ium-3-yl)hexanoic acid

C17H24NO5S+ — CID 42609671

IUPAC6-(1,1,2-trimethyl-7-sulfoindolizin-4-ium-3-yl)hexanoic acid
SMILESCC1=C(CCCCCC(=O)O)[n+]2ccc(S(=O)(=O)O)cc2C1(C)C
InChIInChI=1S/C17H23NO5S/c1-12-14(7-5-4-6-8-16(19)20)18-10-9-13(24(21,22)23)11-15(18)17(12,2)3/h9-11H,4-8H2,1-3H3,(H-,19,20,21,22,23)/p+1
InChIKeyHKDMYXWXOCPZCX-UHFFFAOYSA-O
MW354.45 g/mol
LogP2.78
Rot. Bonds7

About 6-(1,1,2-trimethyl-7-sulfoindolizin-4-ium-3-yl)hexanoic acid

6-(1,1,2-trimethyl-7-sulfoindolizin-4-ium-3-yl)hexanoic acid (PubChem CID 42609671) has the molecular formula C17H24NO5S+ and a molecular weight of 354.45 g/mol. Its IUPAC name is 6-(1,1,2-trimethyl-7-sulfoindolizin-4-ium-3-yl)hexanoic acid.

Molecular Properties

Compound Name6-(1,1,2-trimethyl-7-sulfoindolizin-4-ium-3-yl)hexanoic acid
PubChem CID42609671
Molecular FormulaC17H24NO5S+
Molecular Weight354.45 g/mol
Exact Mass354.14
IUPAC Name6-(1,1,2-trimethyl-7-sulfoindolizin-4-ium-3-yl)hexanoic acid
SMILESCC1=C(CCCCCC(=O)O)[n+]2ccc(S(=O)(=O)O)cc2C1(C)C
InChIInChI=1S/C17H23NO5S/c1-12-14(7-5-4-6-8-16(19)20)18-10-9-13(24(21,22)23)11-15(18)17(12,2)3/h9-11H,4-8H2,1-3H3,(H-,19,20,21,22,23)/p+1
InChIKeyHKDMYXWXOCPZCX-UHFFFAOYSA-O
XLogP2.78
TPSA95.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.78
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

6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid
CID 87281775
6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 123963457
14-(4-sulfophenyl)tetradecanoic acid
CID 90747531
sodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid
CID 173002736
6-(1,3,3-trimethyl-6,8-disulfobenzo[g]indol-1-ium-2-yl)hexanoic acid
CID 150114016
5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid
CID 86635535
6-(3,5-dimethyl-2-sulfophenyl)hexanoic acid
CID 19377122
6-[2-(2-aminoethenyl)-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123535919
11-(1,2-dimethylpyridin-1-ium-3-yl)undecanoic acid
CID 69477351
5-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentanoic acid
CID 69480690
4-(17-carboxyheptadecyl)-3-methylbenzoic acid
CID 54333314
dodecanedioic acid;1,4-xylene
CID 66586315

Frequently Asked Questions

What is the IUPAC name of 6-(1,1,2-trimethyl-7-sulfoindolizin-4-ium-3-yl)hexanoic acid?
The IUPAC name of 6-(1,1,2-trimethyl-7-sulfoindolizin-4-ium-3-yl)hexanoic acid (CID 42609671) is 6-(1,1,2-trimethyl-7-sulfoindolizin-4-ium-3-yl)hexanoic acid.
What is the SMILES notation for 6-(1,1,2-trimethyl-7-sulfoindolizin-4-ium-3-yl)hexanoic acid?
The canonical SMILES for 6-(1,1,2-trimethyl-7-sulfoindolizin-4-ium-3-yl)hexanoic acid is CC1=C(CCCCCC(=O)O)[n+]2ccc(S(=O)(=O)O)cc2C1(C)C.
What is the InChIKey of 6-(1,1,2-trimethyl-7-sulfoindolizin-4-ium-3-yl)hexanoic acid?
The InChIKey is HKDMYXWXOCPZCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23NO5S/c1-12-14(7-5-4-6-8-16(19)20)18-10-9-13(24(21,22)23)11-15(18)17(12,2)3/h9-11H,4-8H2,1-3H3,(H-,19,20,21,22,23)/p+1.
What are the key properties of 6-(1,1,2-trimethyl-7-sulfoindolizin-4-ium-3-yl)hexanoic acid?
6-(1,1,2-trimethyl-7-sulfoindolizin-4-ium-3-yl)hexanoic acid has a molecular weight of 354.45 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,2-trimethyl-7-sulfoindolizin-4-ium-3-yl)hexanoic acid is sourced from PubChem (CID 42609671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).