3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide

C18H20BrNO2 — CID 10981305

IUPAC3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide
SMILESCC1=[N+](CCC(=O)O)c2ccc3ccccc3c2C1(C)C.[Br-]
InChIInChI=1S/C18H19NO2.BrH/c1-12-18(2,3)17-14-7-5-4-6-13(14)8-9-15(17)19(12)11-10-16(20)21;/h4-9H,10-11H2,1-3H3;1H
InChIKeyZNYDBNQPCPPJOV-UHFFFAOYSA-N
MW362.27 g/mol
LogP0.71
Rot. Bonds3

About 3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide

3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide (PubChem CID 10981305) has the molecular formula C18H20BrNO2 and a molecular weight of 362.27 g/mol. Its IUPAC name is 3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide.

Molecular Properties

Compound Name3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide
PubChem CID10981305
Molecular FormulaC18H20BrNO2
Molecular Weight362.27 g/mol
Exact Mass361.07
IUPAC Name3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide
SMILESCC1=[N+](CCC(=O)O)c2ccc3ccccc3c2C1(C)C.[Br-]
InChIInChI=1S/C18H19NO2.BrH/c1-12-18(2,3)17-14-7-5-4-6-13(14)8-9-15(17)19(12)11-10-16(20)21;/h4-9H,10-11H2,1-3H3;1H
InChIKeyZNYDBNQPCPPJOV-UHFFFAOYSA-N
XLogP0.71
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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
methyl 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentanoate bromide
CID 53259232
3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide
CID 46784039
5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol
CID 20650910
3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium
CID 23558525
1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium
CID 11385361
2-[3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propyl]isoindole-1,3-dione bromide
CID 23283808
1,1,2-trimethyl-3-(3-sulfanyloxypropyl)benzo[e]indol-3-ium
CID 18343753
5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid
CID 86635535
6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 123963457
3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid
CID 54674344

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide?
The IUPAC name of 3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide (CID 10981305) is 3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide.
What is the SMILES notation for 3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide?
The canonical SMILES for 3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide is CC1=[N+](CCC(=O)O)c2ccc3ccccc3c2C1(C)C.[Br-].
What is the InChIKey of 3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide?
The InChIKey is ZNYDBNQPCPPJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2.BrH/c1-12-18(2,3)17-14-7-5-4-6-13(14)8-9-15(17)19(12)11-10-16(20)21;/h4-9H,10-11H2,1-3H3;1H.
What are the key properties of 3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide?
3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide has a molecular weight of 362.27 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide is sourced from PubChem (CID 10981305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).