2,3-dimethyl-3-(4-sulfobutyl)indole-5-sulfonic acid;4-hydrazinylbenzenesulfonic acid

C20H27N3O9S3 — CID 159072804

IUPAC2,3-dimethyl-3-(4-sulfobutyl)indole-5-sulfonic acid;4-hydrazinylbenzenesulfonic acid
SMILESCC1=Nc2ccc(S(=O)(=O)O)cc2C1(C)CCCCS(=O)(=O)O.NNc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H19NO6S2.C6H8N2O3S/c1-10-14(2,7-3-4-8-22(16,17)18)12-9-11(23(19,20)21)5-6-13(12)15-10;7-8-5-1-3-6(4-2-5)12(9,10)11/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17,18)(H,19,20,21);1-4,8H,7H2,(H,9,10,11)
InChIKeyJZWOAMIAESCJEW-UHFFFAOYSA-N
MW549.65 g/mol
LogP2.57
Rot. Bonds8

About 2,3-dimethyl-3-(4-sulfobutyl)indole-5-sulfonic acid;4-hydrazinylbenzenesulfonic acid

2,3-dimethyl-3-(4-sulfobutyl)indole-5-sulfonic acid;4-hydrazinylbenzenesulfonic acid (PubChem CID 159072804) has the molecular formula C20H27N3O9S3 and a molecular weight of 549.65 g/mol. Its IUPAC name is 2,3-dimethyl-3-(4-sulfobutyl)indole-5-sulfonic acid;4-hydrazinylbenzenesulfonic acid.

Molecular Properties

Compound Name2,3-dimethyl-3-(4-sulfobutyl)indole-5-sulfonic acid;4-hydrazinylbenzenesulfonic acid
PubChem CID159072804
Molecular FormulaC20H27N3O9S3
Molecular Weight549.65 g/mol
Exact Mass549.09
IUPAC Name2,3-dimethyl-3-(4-sulfobutyl)indole-5-sulfonic acid;4-hydrazinylbenzenesulfonic acid
SMILESCC1=Nc2ccc(S(=O)(=O)O)cc2C1(C)CCCCS(=O)(=O)O.NNc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H19NO6S2.C6H8N2O3S/c1-10-14(2,7-3-4-8-22(16,17)18)12-9-11(23(19,20)21)5-6-13(12)15-10;7-8-5-1-3-6(4-2-5)12(9,10)11/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17,18)(H,19,20,21);1-4,8H,7H2,(H,9,10,11)
InChIKeyJZWOAMIAESCJEW-UHFFFAOYSA-N
XLogP2.57
TPSA213.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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 2,3-dimethyl-3-(4-sulfobutyl)indole-5-sulfonic acid;4-hydrazinylbenzenesulfonic acid?
The IUPAC name of 2,3-dimethyl-3-(4-sulfobutyl)indole-5-sulfonic acid;4-hydrazinylbenzenesulfonic acid (CID 159072804) is 2,3-dimethyl-3-(4-sulfobutyl)indole-5-sulfonic acid;4-hydrazinylbenzenesulfonic acid.
What is the SMILES notation for 2,3-dimethyl-3-(4-sulfobutyl)indole-5-sulfonic acid;4-hydrazinylbenzenesulfonic acid?
The canonical SMILES for 2,3-dimethyl-3-(4-sulfobutyl)indole-5-sulfonic acid;4-hydrazinylbenzenesulfonic acid is CC1=Nc2ccc(S(=O)(=O)O)cc2C1(C)CCCCS(=O)(=O)O.NNc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2,3-dimethyl-3-(4-sulfobutyl)indole-5-sulfonic acid;4-hydrazinylbenzenesulfonic acid?
The InChIKey is JZWOAMIAESCJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S2.C6H8N2O3S/c1-10-14(2,7-3-4-8-22(16,17)18)12-9-11(23(19,20)21)5-6-13(12)15-10;7-8-5-1-3-6(4-2-5)12(9,10)11/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17,18)(H,19,20,21);1-4,8H,7H2,(H,9,10,11).
What are the key properties of 2,3-dimethyl-3-(4-sulfobutyl)indole-5-sulfonic acid;4-hydrazinylbenzenesulfonic acid?
2,3-dimethyl-3-(4-sulfobutyl)indole-5-sulfonic acid;4-hydrazinylbenzenesulfonic acid has a molecular weight of 549.65 g/mol, XLogP of 2.57, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-3-(4-sulfobutyl)indole-5-sulfonic acid;4-hydrazinylbenzenesulfonic acid is sourced from PubChem (CID 159072804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).