6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid

C21H26NO2+ — CID 10862345

IUPAC6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid
SMILESCC1=[N+](CCCCCC(=O)O)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C21H25NO2/c1-15-21(2,3)20-17-10-7-6-9-16(17)12-13-18(20)22(15)14-8-4-5-11-19(23)24/h6-7,9-10,12-13H,4-5,8,11,14H2,1-3H3/p+1
InChIKeyPPPYIABAZASBHI-UHFFFAOYSA-O
MW324.44 g/mol
LogP4.88
Rot. Bonds6

About 6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid

6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid (PubChem CID 10862345) has the molecular formula C21H26NO2+ and a molecular weight of 324.44 g/mol. Its IUPAC name is 6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid.

Molecular Properties

Compound Name6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid
PubChem CID10862345
Molecular FormulaC21H26NO2+
Molecular Weight324.44 g/mol
Exact Mass324.20
IUPAC Name6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid
SMILESCC1=[N+](CCCCCC(=O)O)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C21H25NO2/c1-15-21(2,3)20-17-10-7-6-9-16(17)12-13-18(20)22(15)14-8-4-5-11-19(23)24/h6-7,9-10,12-13H,4-5,8,11,14H2,1-3H3/p+1
InChIKeyPPPYIABAZASBHI-UHFFFAOYSA-O
XLogP4.88
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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
3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide
CID 10981305
methyl 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentanoate bromide
CID 53259232
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
6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 123963457
5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid
CID 86635535
3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide
CID 46784039
6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide
CID 68533817
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

Frequently Asked Questions

What is the IUPAC name of 6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid?
The IUPAC name of 6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid (CID 10862345) is 6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid.
What is the SMILES notation for 6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid?
The canonical SMILES for 6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid is CC1=[N+](CCCCCC(=O)O)c2ccc3ccccc3c2C1(C)C.
What is the InChIKey of 6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid?
The InChIKey is PPPYIABAZASBHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25NO2/c1-15-21(2,3)20-17-10-7-6-9-16(17)12-13-18(20)22(15)14-8-4-5-11-19(23)24/h6-7,9-10,12-13H,4-5,8,11,14H2,1-3H3/p+1.
What are the key properties of 6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid?
6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid has a molecular weight of 324.44 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid is sourced from PubChem (CID 10862345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).