7,8,8-trimethyl-6-propylthieno[3,2-e]indol-6-ium-2,4-disulfonic acid

C16H20NO6S3+ — CID 90048987

IUPAC7,8,8-trimethyl-6-propylthieno[3,2-e]indol-6-ium-2,4-disulfonic acid
SMILESCCC[N+]1=C(C)C(C)(C)c2c1cc(S(=O)(=O)O)c1sc(S(=O)(=O)O)cc21
InChIInChI=1S/C16H19NO6S3/c1-5-6-17-9(2)16(3,4)14-10-7-13(26(21,22)23)24-15(10)12(8-11(14)17)25(18,19)20/h7-8H,5-6H2,1-4H3,(H-,18,19,20,21,22,23)/p+1
InChIKeyGXDAOYWNWMWKFD-UHFFFAOYSA-O
MW418.54 g/mol
LogP3.20
Rot. Bonds4

About 7,8,8-trimethyl-6-propylthieno[3,2-e]indol-6-ium-2,4-disulfonic acid

7,8,8-trimethyl-6-propylthieno[3,2-e]indol-6-ium-2,4-disulfonic acid (PubChem CID 90048987) has the molecular formula C16H20NO6S3+ and a molecular weight of 418.54 g/mol. Its IUPAC name is 7,8,8-trimethyl-6-propylthieno[3,2-e]indol-6-ium-2,4-disulfonic acid.

Molecular Properties

Compound Name7,8,8-trimethyl-6-propylthieno[3,2-e]indol-6-ium-2,4-disulfonic acid
PubChem CID90048987
Molecular FormulaC16H20NO6S3+
Molecular Weight418.54 g/mol
Exact Mass418.04
IUPAC Name7,8,8-trimethyl-6-propylthieno[3,2-e]indol-6-ium-2,4-disulfonic acid
SMILESCCC[N+]1=C(C)C(C)(C)c2c1cc(S(=O)(=O)O)c1sc(S(=O)(=O)O)cc21
InChIInChI=1S/C16H19NO6S3/c1-5-6-17-9(2)16(3,4)14-10-7-13(26(21,22)23)24-15(10)12(8-11(14)17)25(18,19)20/h7-8H,5-6H2,1-4H3,(H-,18,19,20,21,22,23)/p+1
InChIKeyGXDAOYWNWMWKFD-UHFFFAOYSA-O
XLogP3.20
TPSA111.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,8,8-trimethyl-6-propylthieno[3,2-e]indol-6-ium-2,4-disulfonic acid?
The IUPAC name of 7,8,8-trimethyl-6-propylthieno[3,2-e]indol-6-ium-2,4-disulfonic acid (CID 90048987) is 7,8,8-trimethyl-6-propylthieno[3,2-e]indol-6-ium-2,4-disulfonic acid.
What is the SMILES notation for 7,8,8-trimethyl-6-propylthieno[3,2-e]indol-6-ium-2,4-disulfonic acid?
The canonical SMILES for 7,8,8-trimethyl-6-propylthieno[3,2-e]indol-6-ium-2,4-disulfonic acid is CCC[N+]1=C(C)C(C)(C)c2c1cc(S(=O)(=O)O)c1sc(S(=O)(=O)O)cc21.
What is the InChIKey of 7,8,8-trimethyl-6-propylthieno[3,2-e]indol-6-ium-2,4-disulfonic acid?
The InChIKey is GXDAOYWNWMWKFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19NO6S3/c1-5-6-17-9(2)16(3,4)14-10-7-13(26(21,22)23)24-15(10)12(8-11(14)17)25(18,19)20/h7-8H,5-6H2,1-4H3,(H-,18,19,20,21,22,23)/p+1.
What are the key properties of 7,8,8-trimethyl-6-propylthieno[3,2-e]indol-6-ium-2,4-disulfonic acid?
7,8,8-trimethyl-6-propylthieno[3,2-e]indol-6-ium-2,4-disulfonic acid has a molecular weight of 418.54 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,8-trimethyl-6-propylthieno[3,2-e]indol-6-ium-2,4-disulfonic acid is sourced from PubChem (CID 90048987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).