methyl 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentanoate bromide

C21H26BrNO2 — CID 53259232

IUPACmethyl 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentanoate bromide
SMILESCOC(=O)CCCC[N+]1=C(C)C(C)(C)c2c1ccc1ccccc21.[Br-]
InChIInChI=1S/C21H26NO2.BrH/c1-15-21(2,3)20-17-10-6-5-9-16(17)12-13-18(20)22(15)14-8-7-11-19(23)24-4;/h5-6,9-10,12-13H,7-8,11,14H2,1-4H3;1H/q+1;/p-1
InChIKeyIRROMNTVINFTIU-UHFFFAOYSA-M
MW404.35 g/mol
LogP1.58
Rot. Bonds5

About methyl 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentanoate bromide

methyl 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentanoate bromide (PubChem CID 53259232) has the molecular formula C21H26BrNO2 and a molecular weight of 404.35 g/mol. Its IUPAC name is methyl 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentanoate bromide.

Molecular Properties

Compound Namemethyl 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentanoate bromide
PubChem CID53259232
Molecular FormulaC21H26BrNO2
Molecular Weight404.35 g/mol
Exact Mass403.11
IUPAC Namemethyl 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentanoate bromide
SMILESCOC(=O)CCCC[N+]1=C(C)C(C)(C)c2c1ccc1ccccc21.[Br-]
InChIInChI=1S/C21H26NO2.BrH/c1-15-21(2,3)20-17-10-6-5-9-16(17)12-13-18(20)22(15)14-8-7-11-19(23)24-4;/h5-6,9-10,12-13H,7-8,11,14H2,1-4H3;1H/q+1;/p-1
InChIKeyIRROMNTVINFTIU-UHFFFAOYSA-M
XLogP1.58
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide
CID 10981305
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
3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium
CID 23558525
1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium
CID 11385361
1,1,2-trimethyl-3-(3-sulfanyloxypropyl)benzo[e]indol-3-ium
CID 18343753
2-[3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propyl]isoindole-1,3-dione bromide
CID 23283808
ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide
CID 12039338
5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid
CID 86635535
ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate
CID 59310591

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentanoate bromide?
The IUPAC name of methyl 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentanoate bromide (CID 53259232) is methyl 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentanoate bromide.
What is the SMILES notation for methyl 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentanoate bromide?
The canonical SMILES for methyl 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentanoate bromide is COC(=O)CCCC[N+]1=C(C)C(C)(C)c2c1ccc1ccccc21.[Br-].
What is the InChIKey of methyl 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentanoate bromide?
The InChIKey is IRROMNTVINFTIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H26NO2.BrH/c1-15-21(2,3)20-17-10-6-5-9-16(17)12-13-18(20)22(15)14-8-7-11-19(23)24-4;/h5-6,9-10,12-13H,7-8,11,14H2,1-4H3;1H/q+1;/p-1.
What are the key properties of methyl 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentanoate bromide?
methyl 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentanoate bromide has a molecular weight of 404.35 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentanoate bromide is sourced from PubChem (CID 53259232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).