6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hex-5-enoate

C21H23NO2 — CID 172822368

IUPAC6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hex-5-enoate
SMILESCC1=[N+](C=CCCCC(=O)[O-])c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C21H23NO2/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/h6-10,12-14H,4-5,11H2,1-3H3
InChIKeyUJYHRRGQSGJHLA-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.67
Rot. Bonds5

About 6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hex-5-enoate

6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hex-5-enoate (PubChem CID 172822368) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hex-5-enoate.

Molecular Properties

Compound Name6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hex-5-enoate
PubChem CID172822368
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hex-5-enoate
SMILESCC1=[N+](C=CCCCC(=O)[O-])c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C21H23NO2/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/h6-10,12-14H,4-5,11H2,1-3H3
InChIKeyUJYHRRGQSGJHLA-UHFFFAOYSA-N
XLogP3.67
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.67
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

3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide
CID 10981305
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-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-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate
CID 74408730
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
6-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoate;hydrochloride
CID 175647789
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)hex-5-enoate?
The IUPAC name of 6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hex-5-enoate (CID 172822368) is 6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hex-5-enoate.
What is the SMILES notation for 6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hex-5-enoate?
The canonical SMILES for 6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hex-5-enoate is CC1=[N+](C=CCCCC(=O)[O-])c2ccc3ccccc3c2C1(C)C.
What is the InChIKey of 6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hex-5-enoate?
The InChIKey is UJYHRRGQSGJHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/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/h6-10,12-14H,4-5,11H2,1-3H3.
What are the key properties of 6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hex-5-enoate?
6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hex-5-enoate has a molecular weight of 321.42 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hex-5-enoate is sourced from PubChem (CID 172822368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).