5-bromo-1-ethyl-2-methylbenzo[cd]indol-1-ium

C14H13BrN+ — CID 20747217

IUPAC5-bromo-1-ethyl-2-methylbenzo[cd]indol-1-ium
SMILESCC[N+]1=C(C)c2ccc(Br)c3cccc1c23
InChIInChI=1S/C14H13BrN/c1-3-16-9(2)10-7-8-12(15)11-5-4-6-13(16)14(10)11/h4-8H,3H2,1-2H3/q+1
InChIKeyFJNAXAQIFDBKGN-UHFFFAOYSA-N
MW275.17 g/mol
LogP4.09
Rot. Bonds1

About 5-bromo-1-ethyl-2-methylbenzo[cd]indol-1-ium

5-bromo-1-ethyl-2-methylbenzo[cd]indol-1-ium (PubChem CID 20747217) has the molecular formula C14H13BrN+ and a molecular weight of 275.17 g/mol. Its IUPAC name is 5-bromo-1-ethyl-2-methylbenzo[cd]indol-1-ium.

Molecular Properties

Compound Name5-bromo-1-ethyl-2-methylbenzo[cd]indol-1-ium
PubChem CID20747217
Molecular FormulaC14H13BrN+
Molecular Weight275.17 g/mol
Exact Mass274.02
IUPAC Name5-bromo-1-ethyl-2-methylbenzo[cd]indol-1-ium
SMILESCC[N+]1=C(C)c2ccc(Br)c3cccc1c23
InChIInChI=1S/C14H13BrN/c1-3-16-9(2)10-7-8-12(15)11-5-4-6-13(16)14(10)11/h4-8H,3H2,1-2H3/q+1
InChIKeyFJNAXAQIFDBKGN-UHFFFAOYSA-N
XLogP4.09
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Bromo-4-(Dimethylamino)Naphthalene
CID 4083804
Benz(cd)indolium, 6-bromo-2-(4-(diethylamino)phenyl)-1-ethyl-, chloride (1:1)
CID 161801
7-Bromo-1,1,2-trimethyl-1H-benzo[e]indole
CID 27281663
5-Bromo-N,N-dimethylnaphthalen-1-amine
CID 21414538
Benz[cd]indolium, 6-bromo-1-(2-cyanoethyl)-2-[4-(diethylamino)phenyl]-, chloride (1:1)
CID 169288
1-Butyl-2-methylbenzo[cd]indol-1-ium
CID 42597348
4-[6-bromo-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzo[cd]indol-1-ium-2-yl]-N-ethyl-N-propylaniline
CID 117878780
6-Bromo-3-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole
CID 163282288
6-bromo-N-ethyl-N-(3-methylbut-2-enyl)-1-(trifluoromethyl)naphthalen-2-amine
CID 170567362
6-bromo-N,N-bis(3-methylbut-2-enyl)-1-(trifluoromethyl)naphthalen-2-amine
CID 175965256
(2E)-2-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-1-butylbenzo[cd]indole iodide
CID 139224263
4-(6-bromo-1-ethylbenzo[cd]indol-1-ium-2-yl)-N,N-diethylaniline
CID 111898

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-ethyl-2-methylbenzo[cd]indol-1-ium?
The IUPAC name of 5-bromo-1-ethyl-2-methylbenzo[cd]indol-1-ium (CID 20747217) is 5-bromo-1-ethyl-2-methylbenzo[cd]indol-1-ium.
What is the SMILES notation for 5-bromo-1-ethyl-2-methylbenzo[cd]indol-1-ium?
The canonical SMILES for 5-bromo-1-ethyl-2-methylbenzo[cd]indol-1-ium is CC[N+]1=C(C)c2ccc(Br)c3cccc1c23.
What is the InChIKey of 5-bromo-1-ethyl-2-methylbenzo[cd]indol-1-ium?
The InChIKey is FJNAXAQIFDBKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN/c1-3-16-9(2)10-7-8-12(15)11-5-4-6-13(16)14(10)11/h4-8H,3H2,1-2H3/q+1.
What are the key properties of 5-bromo-1-ethyl-2-methylbenzo[cd]indol-1-ium?
5-bromo-1-ethyl-2-methylbenzo[cd]indol-1-ium has a molecular weight of 275.17 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-ethyl-2-methylbenzo[cd]indol-1-ium is sourced from PubChem (CID 20747217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).