4-(1,1-dimethyl-2-oxobenzo[e]indol-3-yl)butane-1-sulfonate

C18H20NO4S- — CID 2326833

IUPAC4-(1,1-dimethyl-2-oxobenzo[e]indol-3-yl)butane-1-sulfonate
SMILESCC1(C)C(=O)N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21
InChIInChI=1S/C18H21NO4S/c1-18(2)16-14-8-4-3-7-13(14)9-10-15(16)19(17(18)20)11-5-6-12-24(21,22)23/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,21,22,23)/p-1
InChIKeyAORLHYGMJYDEHR-UHFFFAOYSA-M
MW346.43 g/mol
LogP2.79
Rot. Bonds5

About 4-(1,1-dimethyl-2-oxobenzo[e]indol-3-yl)butane-1-sulfonate

4-(1,1-dimethyl-2-oxobenzo[e]indol-3-yl)butane-1-sulfonate (PubChem CID 2326833) has the molecular formula C18H20NO4S- and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-(1,1-dimethyl-2-oxobenzo[e]indol-3-yl)butane-1-sulfonate.

Molecular Properties

Compound Name4-(1,1-dimethyl-2-oxobenzo[e]indol-3-yl)butane-1-sulfonate
PubChem CID2326833
Molecular FormulaC18H20NO4S-
Molecular Weight346.43 g/mol
Exact Mass346.11
IUPAC Name4-(1,1-dimethyl-2-oxobenzo[e]indol-3-yl)butane-1-sulfonate
SMILESCC1(C)C(=O)N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21
InChIInChI=1S/C18H21NO4S/c1-18(2)16-14-8-4-3-7-13(14)9-10-15(16)19(17(18)20)11-5-6-12-24(21,22)23/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,21,22,23)/p-1
InChIKeyAORLHYGMJYDEHR-UHFFFAOYSA-M
XLogP2.79
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-[2-[(2E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 169410069
4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 161465398
4-[2-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 59086716
4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 135673376
CID 166600377
CID 166600377
4-[(2Z)-2-[(2E,4E,6E)-7-[3-(7-carboxyheptyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 169149840
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 59076947
4-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 58122269
sodium;4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;octadecan-1-amine
CID 131741003
3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate
CID 58649431
4-[(Z)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-2-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 101137199
4-[2-[7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 155891150

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dimethyl-2-oxobenzo[e]indol-3-yl)butane-1-sulfonate?
The IUPAC name of 4-(1,1-dimethyl-2-oxobenzo[e]indol-3-yl)butane-1-sulfonate (CID 2326833) is 4-(1,1-dimethyl-2-oxobenzo[e]indol-3-yl)butane-1-sulfonate.
What is the SMILES notation for 4-(1,1-dimethyl-2-oxobenzo[e]indol-3-yl)butane-1-sulfonate?
The canonical SMILES for 4-(1,1-dimethyl-2-oxobenzo[e]indol-3-yl)butane-1-sulfonate is CC1(C)C(=O)N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.
What is the InChIKey of 4-(1,1-dimethyl-2-oxobenzo[e]indol-3-yl)butane-1-sulfonate?
The InChIKey is AORLHYGMJYDEHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21NO4S/c1-18(2)16-14-8-4-3-7-13(14)9-10-15(16)19(17(18)20)11-5-6-12-24(21,22)23/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,21,22,23)/p-1.
What are the key properties of 4-(1,1-dimethyl-2-oxobenzo[e]indol-3-yl)butane-1-sulfonate?
4-(1,1-dimethyl-2-oxobenzo[e]indol-3-yl)butane-1-sulfonate has a molecular weight of 346.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dimethyl-2-oxobenzo[e]indol-3-yl)butane-1-sulfonate is sourced from PubChem (CID 2326833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).