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

C19H22NO3S+ — CID 161203922

IUPAC6-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide
SMILESCCC[N+]1=C(C=C(C)C)c2cccc3c(C)ccc1c23.O=S(=O)=O
InChIInChI=1S/C19H22N.O3S/c1-5-11-20-17-10-9-14(4)15-7-6-8-16(19(15)17)18(20)12-13(2)3;1-4(2)3/h6-10,12H,5,11H2,1-4H3;/q+1;
InChIKeyUVIRFVOCNKZGBE-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.97
Rot. Bonds3

About 6-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide

6-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide (PubChem CID 161203922) has the molecular formula C19H22NO3S+ and a molecular weight of 344.46 g/mol. Its IUPAC name is 6-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide.

Molecular Properties

Compound Name6-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide
PubChem CID161203922
Molecular FormulaC19H22NO3S+
Molecular Weight344.46 g/mol
Exact Mass344.13
IUPAC Name6-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide
SMILESCCC[N+]1=C(C=C(C)C)c2cccc3c(C)ccc1c23.O=S(=O)=O
InChIInChI=1S/C19H22N.O3S/c1-5-11-20-17-10-9-14(4)15-7-6-8-16(19(15)17)18(20)12-13(2)3;1-4(2)3/h6-10,12H,5,11H2,1-4H3;/q+1;
InChIKeyUVIRFVOCNKZGBE-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

4-[6-methyl-2-(2-methylprop-1-enyl)benzo[cd]indol-1-ium-1-yl]butanoic acid
CID 161002607
7-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide
CID 161095126
5-methylacenaphthylene-1,2-dione
CID 13004585
2,5-dimethyl-1-(2-methylprop-1-enyl)naphthalene
CID 143534926
8-ethyl-5-methylnaphthalene-1-sulfonic acid
CID 168755774
3,4,9-trimethylperylene
CID 59598979
4-(1,6-dimethylbenzo[cd]indol-1-ium-2-yl)-N,N-dimethylaniline;methane
CID 159113681
4-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-octylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 171140310
2-[[1-butyl-6-(iminomethylidene)benzo[cd]indol-2-yl]methylidene]-4-[(1-butyl-6-isocyanobenzo[cd]indol-1-ium-2-yl)methylidene]cyclobutane-1,3-dione
CID 167674189
1-(5-carboxypentyl)-2-methylbenzo[cd]indol-1-ium-6-sulfonate
CID 177085655
ethane;(2E)-2-ethylidene-5-methyl-1-methylideneacenaphthylene
CID 142875592
4-methylfluoranthene-8-carbaldehyde
CID 142154566

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide?
The IUPAC name of 6-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide (CID 161203922) is 6-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide.
What is the SMILES notation for 6-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide?
The canonical SMILES for 6-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide is CCC[N+]1=C(C=C(C)C)c2cccc3c(C)ccc1c23.O=S(=O)=O.
What is the InChIKey of 6-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide?
The InChIKey is UVIRFVOCNKZGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N.O3S/c1-5-11-20-17-10-9-14(4)15-7-6-8-16(19(15)17)18(20)12-13(2)3;1-4(2)3/h6-10,12H,5,11H2,1-4H3;/q+1;.
What are the key properties of 6-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide?
6-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 6-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide is sourced from PubChem (CID 161203922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).