sulfur trioxide;1,1,2,3-tetramethylbenzo[e]indol-3-ium;1,1,2-trimethylbenzo[e]indole

C31H33N2O3S+ — CID 157452495

IUPACsulfur trioxide;1,1,2,3-tetramethylbenzo[e]indol-3-ium;1,1,2-trimethylbenzo[e]indole
SMILESCC1=Nc2ccc3ccccc3c2C1(C)C.CC1=[N+](C)c2ccc3ccccc3c2C1(C)C.O=S(=O)=O
InChIInChI=1S/C16H18N.C15H15N.O3S/c1-11-16(2,3)15-13-8-6-5-7-12(13)9-10-14(15)17(11)4;1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10;1-4(2)3/h5-10H,1-4H3;4-9H,1-3H3;/q+1;;
InChIKeyBSYQUNMXDBYPEZ-UHFFFAOYSA-N
MW513.68 g/mol
LogP7.09
Rot. Bonds

About sulfur trioxide;1,1,2,3-tetramethylbenzo[e]indol-3-ium;1,1,2-trimethylbenzo[e]indole

sulfur trioxide;1,1,2,3-tetramethylbenzo[e]indol-3-ium;1,1,2-trimethylbenzo[e]indole (PubChem CID 157452495) has the molecular formula C31H33N2O3S+ and a molecular weight of 513.68 g/mol. Its IUPAC name is sulfur trioxide;1,1,2,3-tetramethylbenzo[e]indol-3-ium;1,1,2-trimethylbenzo[e]indole.

Molecular Properties

Compound Namesulfur trioxide;1,1,2,3-tetramethylbenzo[e]indol-3-ium;1,1,2-trimethylbenzo[e]indole
PubChem CID157452495
Molecular FormulaC31H33N2O3S+
Molecular Weight513.68 g/mol
Exact Mass513.22
IUPAC Namesulfur trioxide;1,1,2,3-tetramethylbenzo[e]indol-3-ium;1,1,2-trimethylbenzo[e]indole
SMILESCC1=Nc2ccc3ccccc3c2C1(C)C.CC1=[N+](C)c2ccc3ccccc3c2C1(C)C.O=S(=O)=O
InChIInChI=1S/C16H18N.C15H15N.O3S/c1-11-16(2,3)15-13-8-6-5-7-12(13)9-10-14(15)17(11)4;1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10;1-4(2)3/h5-10H,1-4H3;4-9H,1-3H3;/q+1;;
InChIKeyBSYQUNMXDBYPEZ-UHFFFAOYSA-N
XLogP7.09
TPSA66.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
1,1-dimethyl-2-propan-2-ylbenzo[e]indole
CID 146440368
1,1-dimethylbenzo[e]indole-2-carboxylic acid;hydrochloride
CID 69037883
3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide
CID 10981305
3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide
CID 46784039
3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium
CID 23558525
1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium
CID 11385361
ethyl 2-(1,2-dimethylbenzo[e]indol-1-yl)acetate
CID 135232507
5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol
CID 20650910
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

Frequently Asked Questions

What is the IUPAC name of sulfur trioxide;1,1,2,3-tetramethylbenzo[e]indol-3-ium;1,1,2-trimethylbenzo[e]indole?
The IUPAC name of sulfur trioxide;1,1,2,3-tetramethylbenzo[e]indol-3-ium;1,1,2-trimethylbenzo[e]indole (CID 157452495) is sulfur trioxide;1,1,2,3-tetramethylbenzo[e]indol-3-ium;1,1,2-trimethylbenzo[e]indole.
What is the SMILES notation for sulfur trioxide;1,1,2,3-tetramethylbenzo[e]indol-3-ium;1,1,2-trimethylbenzo[e]indole?
The canonical SMILES for sulfur trioxide;1,1,2,3-tetramethylbenzo[e]indol-3-ium;1,1,2-trimethylbenzo[e]indole is CC1=Nc2ccc3ccccc3c2C1(C)C.CC1=[N+](C)c2ccc3ccccc3c2C1(C)C.O=S(=O)=O.
What is the InChIKey of sulfur trioxide;1,1,2,3-tetramethylbenzo[e]indol-3-ium;1,1,2-trimethylbenzo[e]indole?
The InChIKey is BSYQUNMXDBYPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N.C15H15N.O3S/c1-11-16(2,3)15-13-8-6-5-7-12(13)9-10-14(15)17(11)4;1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10;1-4(2)3/h5-10H,1-4H3;4-9H,1-3H3;/q+1;;.
What are the key properties of sulfur trioxide;1,1,2,3-tetramethylbenzo[e]indol-3-ium;1,1,2-trimethylbenzo[e]indole?
sulfur trioxide;1,1,2,3-tetramethylbenzo[e]indol-3-ium;1,1,2-trimethylbenzo[e]indole has a molecular weight of 513.68 g/mol, XLogP of 7.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfur trioxide;1,1,2,3-tetramethylbenzo[e]indol-3-ium;1,1,2-trimethylbenzo[e]indole is sourced from PubChem (CID 157452495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).