7-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide

C19H22NO3S+ — CID 161095126

IUPAC7-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide
SMILESCCC[N+]1=C(C=C(C)C)c2cccc3cc(C)cc1c23.O=S(=O)=O
InChIInChI=1S/C19H22N.O3S/c1-5-9-20-17(10-13(2)3)16-8-6-7-15-11-14(4)12-18(20)19(15)16;1-4(2)3/h6-8,10-12H,5,9H2,1-4H3;/q+1;
InChIKeyUHRQIWRPWQOBIC-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.97
Rot. Bonds3

About 7-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide

7-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide (PubChem CID 161095126) has the molecular formula C19H22NO3S+ and a molecular weight of 344.46 g/mol. Its IUPAC name is 7-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide.

Molecular Properties

Compound Name7-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide
PubChem CID161095126
Molecular FormulaC19H22NO3S+
Molecular Weight344.46 g/mol
Exact Mass344.13
IUPAC Name7-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide
SMILESCCC[N+]1=C(C=C(C)C)c2cccc3cc(C)cc1c23.O=S(=O)=O
InChIInChI=1S/C19H22N.O3S/c1-5-9-20-17(10-13(2)3)16-8-6-7-15-11-14(4)12-18(20)19(15)16;1-4(2)3/h6-8,10-12H,5,9H2,1-4H3;/q+1;
InChIKeyUHRQIWRPWQOBIC-UHFFFAOYSA-N
XLogP3.97
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide
CID 161203922
ethane;7-methyl-1-propylbenzo[cd]indol-2-one
CID 178168650
1-decyl-2-methylbenzo[cd]indol-1-ium
CID 176858093
4-methyl-6-(2-methylprop-1-enyl)pyridine-2-carboxylic acid
CID 141296628
8-chloro-1-ethyl-3-methylnaphthalene
CID 169255808
1-decyl-2-methylbenzo[cd]indol-1-ium perchlorate
CID 176858092
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 17129339
4-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-octylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 171140310
8-amino-3-methylnaphthalen-1-ol
CID 18710111
[5-(3-methylhex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 153316626
9-(2-methylprop-1-enyl)anthracene
CID 59708728
1,8-difluoro-3-methylnaphthalene
CID 138605074

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide?
The IUPAC name of 7-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide (CID 161095126) is 7-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide.
What is the SMILES notation for 7-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide?
The canonical SMILES for 7-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide is CCC[N+]1=C(C=C(C)C)c2cccc3cc(C)cc1c23.O=S(=O)=O.
What is the InChIKey of 7-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide?
The InChIKey is UHRQIWRPWQOBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N.O3S/c1-5-9-20-17(10-13(2)3)16-8-6-7-15-11-14(4)12-18(20)19(15)16;1-4(2)3/h6-8,10-12H,5,9H2,1-4H3;/q+1;.
What are the key properties of 7-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide?
7-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide has a molecular weight of 344.46 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide is sourced from PubChem (CID 161095126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).