oxathiane 2,2-dioxide;1,1,2-trimethylbenzo[e]indole;4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate

C38H46N2O6S2 — CID 159396247

IUPACoxathiane 2,2-dioxide;1,1,2-trimethylbenzo[e]indole;4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate
SMILESCC1=Nc2ccc3ccccc3c2C1(C)C.CC1=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c2C1(C)C.O=S1(=O)CCCCO1
InChIInChI=1S/C19H23NO3S.C15H15N.C4H8O3S/c1-14-19(2,3)18-16-9-5-4-8-15(16)10-11-17(18)20(14)12-6-7-13-24(21,22)23;1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10;5-8(6)4-2-1-3-7-8/h4-5,8-11H,6-7,12-13H2,1-3H3;4-9H,1-3H3;1-4H2
InChIKeyLMTFYOKLYKFWGS-UHFFFAOYSA-N
MW690.93 g/mol
LogP7.91
Rot. Bonds5

About oxathiane 2,2-dioxide;1,1,2-trimethylbenzo[e]indole;4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate

oxathiane 2,2-dioxide;1,1,2-trimethylbenzo[e]indole;4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate (PubChem CID 159396247) has the molecular formula C38H46N2O6S2 and a molecular weight of 690.93 g/mol. Its IUPAC name is oxathiane 2,2-dioxide;1,1,2-trimethylbenzo[e]indole;4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate.

Molecular Properties

Compound Nameoxathiane 2,2-dioxide;1,1,2-trimethylbenzo[e]indole;4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate
PubChem CID159396247
Molecular FormulaC38H46N2O6S2
Molecular Weight690.93 g/mol
Exact Mass690.28
IUPAC Nameoxathiane 2,2-dioxide;1,1,2-trimethylbenzo[e]indole;4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate
SMILESCC1=Nc2ccc3ccccc3c2C1(C)C.CC1=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c2C1(C)C.O=S1(=O)CCCCO1
InChIInChI=1S/C19H23NO3S.C15H15N.C4H8O3S/c1-14-19(2,3)18-16-9-5-4-8-15(16)10-11-17(18)20(14)12-6-7-13-24(21,22)23;1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10;5-8(6)4-2-1-3-7-8/h4-5,8-11H,6-7,12-13H2,1-3H3;4-9H,1-3H3;1-4H2
InChIKeyLMTFYOKLYKFWGS-UHFFFAOYSA-N
XLogP7.91
TPSA115.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.93
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze oxathiane 2,2-dioxide;1,1,2-trimethylbenzo[e]indole;4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-butanoyl-4-(1,1,2-trimethylbenzo[e]indol-7-yl)-2-pyridinyl]butan-1-one;6-[7-[2,6-di(butanoyl)-4-pyridinyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;oxathiolane 2,2-dioxide;hexakis(sulfur trioxide)
CID 162210137
disodium;4-[1,1,2-trimethyl-8-(4-sulfonatobutoxy)benzo[e]indol-3-ium-3-yl]butane-1-sulfonate
CID 140576373
4-(2,3,3-trimethylbenzo[g]indol-1-ium-1-yl)butane-1-sulfonate
CID 16637287
sulfur trioxide;1,1,2,3-tetramethylbenzo[e]indol-3-ium;1,1,2-trimethylbenzo[e]indole
CID 157452495
1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium
CID 11385361
3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium
CID 23558525
5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol
CID 20650910
3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide
CID 46784039
10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid
CID 53259066
6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 10862345
1,1,2-trimethyl-3-(3-sulfanyloxypropyl)benzo[e]indol-3-ium
CID 18343753
methyl 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentanoate bromide
CID 53259232

Frequently Asked Questions

What is the IUPAC name of oxathiane 2,2-dioxide;1,1,2-trimethylbenzo[e]indole;4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate?
The IUPAC name of oxathiane 2,2-dioxide;1,1,2-trimethylbenzo[e]indole;4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate (CID 159396247) is oxathiane 2,2-dioxide;1,1,2-trimethylbenzo[e]indole;4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate.
What is the SMILES notation for oxathiane 2,2-dioxide;1,1,2-trimethylbenzo[e]indole;4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate?
The canonical SMILES for oxathiane 2,2-dioxide;1,1,2-trimethylbenzo[e]indole;4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate is CC1=Nc2ccc3ccccc3c2C1(C)C.CC1=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c2C1(C)C.O=S1(=O)CCCCO1.
What is the InChIKey of oxathiane 2,2-dioxide;1,1,2-trimethylbenzo[e]indole;4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate?
The InChIKey is LMTFYOKLYKFWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S.C15H15N.C4H8O3S/c1-14-19(2,3)18-16-9-5-4-8-15(16)10-11-17(18)20(14)12-6-7-13-24(21,22)23;1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10;5-8(6)4-2-1-3-7-8/h4-5,8-11H,6-7,12-13H2,1-3H3;4-9H,1-3H3;1-4H2.
What are the key properties of oxathiane 2,2-dioxide;1,1,2-trimethylbenzo[e]indole;4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate?
oxathiane 2,2-dioxide;1,1,2-trimethylbenzo[e]indole;4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate has a molecular weight of 690.93 g/mol, XLogP of 7.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxathiane 2,2-dioxide;1,1,2-trimethylbenzo[e]indole;4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate is sourced from PubChem (CID 159396247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).