6-(2,3-dimethyl-5-sulfoindol-3-yl)hexanoic acid;4-hydrazinylbenzenesulfonic acid;7-methyl-8-oxononanoic acid

C32H47N3O11S2 — CID 158389036

IUPAC6-(2,3-dimethyl-5-sulfoindol-3-yl)hexanoic acid;4-hydrazinylbenzenesulfonic acid;7-methyl-8-oxononanoic acid
SMILESCC(=O)C(C)CCCCCC(=O)O.CC1=Nc2ccc(S(=O)(=O)O)cc2C1(C)CCCCCC(=O)O.NNc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H21NO5S.C10H18O3.C6H8N2O3S/c1-11-16(2,9-5-3-4-6-15(18)19)13-10-12(23(20,21)22)7-8-14(13)17-11;1-8(9(2)11)6-4-3-5-7-10(12)13;7-8-5-1-3-6(4-2-5)12(9,10)11/h7-8,10H,3-6,9H2,1-2H3,(H,18,19)(H,20,21,22);8H,3-7H2,1-2H3,(H,12,13);1-4,8H,7H2,(H,9,10,11)
InChIKeyGWSILEQAQAANGM-UHFFFAOYSA-N
MW713.87 g/mol
LogP5.80
Rot. Bonds16

About 6-(2,3-dimethyl-5-sulfoindol-3-yl)hexanoic acid;4-hydrazinylbenzenesulfonic acid;7-methyl-8-oxononanoic acid

6-(2,3-dimethyl-5-sulfoindol-3-yl)hexanoic acid;4-hydrazinylbenzenesulfonic acid;7-methyl-8-oxononanoic acid (PubChem CID 158389036) has the molecular formula C32H47N3O11S2 and a molecular weight of 713.87 g/mol. Its IUPAC name is 6-(2,3-dimethyl-5-sulfoindol-3-yl)hexanoic acid;4-hydrazinylbenzenesulfonic acid;7-methyl-8-oxononanoic acid.

Molecular Properties

Compound Name6-(2,3-dimethyl-5-sulfoindol-3-yl)hexanoic acid;4-hydrazinylbenzenesulfonic acid;7-methyl-8-oxononanoic acid
PubChem CID158389036
Molecular FormulaC32H47N3O11S2
Molecular Weight713.87 g/mol
Exact Mass713.27
IUPAC Name6-(2,3-dimethyl-5-sulfoindol-3-yl)hexanoic acid;4-hydrazinylbenzenesulfonic acid;7-methyl-8-oxononanoic acid
SMILESCC(=O)C(C)CCCCCC(=O)O.CC1=Nc2ccc(S(=O)(=O)O)cc2C1(C)CCCCCC(=O)O.NNc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H21NO5S.C10H18O3.C6H8N2O3S/c1-11-16(2,9-5-3-4-6-15(18)19)13-10-12(23(20,21)22)7-8-14(13)17-11;1-8(9(2)11)6-4-3-5-7-10(12)13;7-8-5-1-3-6(4-2-5)12(9,10)11/h7-8,10H,3-6,9H2,1-2H3,(H,18,19)(H,20,21,22);8H,3-7H2,1-2H3,(H,12,13);1-4,8H,7H2,(H,9,10,11)
InChIKeyGWSILEQAQAANGM-UHFFFAOYSA-N
XLogP5.80
TPSA250.82 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.87
LogP ≤ 55.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethyl-5-sulfoindol-3-yl)hexanoic acid;4-hydrazinylbenzenesulfonic acid;7-methyl-8-oxononanoic acid?
The IUPAC name of 6-(2,3-dimethyl-5-sulfoindol-3-yl)hexanoic acid;4-hydrazinylbenzenesulfonic acid;7-methyl-8-oxononanoic acid (CID 158389036) is 6-(2,3-dimethyl-5-sulfoindol-3-yl)hexanoic acid;4-hydrazinylbenzenesulfonic acid;7-methyl-8-oxononanoic acid.
What is the SMILES notation for 6-(2,3-dimethyl-5-sulfoindol-3-yl)hexanoic acid;4-hydrazinylbenzenesulfonic acid;7-methyl-8-oxononanoic acid?
The canonical SMILES for 6-(2,3-dimethyl-5-sulfoindol-3-yl)hexanoic acid;4-hydrazinylbenzenesulfonic acid;7-methyl-8-oxononanoic acid is CC(=O)C(C)CCCCCC(=O)O.CC1=Nc2ccc(S(=O)(=O)O)cc2C1(C)CCCCCC(=O)O.NNc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 6-(2,3-dimethyl-5-sulfoindol-3-yl)hexanoic acid;4-hydrazinylbenzenesulfonic acid;7-methyl-8-oxononanoic acid?
The InChIKey is GWSILEQAQAANGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S.C10H18O3.C6H8N2O3S/c1-11-16(2,9-5-3-4-6-15(18)19)13-10-12(23(20,21)22)7-8-14(13)17-11;1-8(9(2)11)6-4-3-5-7-10(12)13;7-8-5-1-3-6(4-2-5)12(9,10)11/h7-8,10H,3-6,9H2,1-2H3,(H,18,19)(H,20,21,22);8H,3-7H2,1-2H3,(H,12,13);1-4,8H,7H2,(H,9,10,11).
What are the key properties of 6-(2,3-dimethyl-5-sulfoindol-3-yl)hexanoic acid;4-hydrazinylbenzenesulfonic acid;7-methyl-8-oxononanoic acid?
6-(2,3-dimethyl-5-sulfoindol-3-yl)hexanoic acid;4-hydrazinylbenzenesulfonic acid;7-methyl-8-oxononanoic acid has a molecular weight of 713.87 g/mol, XLogP of 5.80, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethyl-5-sulfoindol-3-yl)hexanoic acid;4-hydrazinylbenzenesulfonic acid;7-methyl-8-oxononanoic acid is sourced from PubChem (CID 158389036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).