5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol

C20H26NO+ — CID 20650910

IUPAC5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol
SMILESCC1=[N+](CCCCCO)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C20H26NO/c1-15-20(2,3)19-17-10-6-5-9-16(17)11-12-18(19)21(15)13-7-4-8-14-22/h5-6,9-12,22H,4,7-8,13-14H2,1-3H3/q+1
InChIKeyDMORESWINJPVDL-UHFFFAOYSA-N
MW296.43 g/mol
LogP4.40
Rot. Bonds5

About 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol

5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol (PubChem CID 20650910) has the molecular formula C20H26NO+ and a molecular weight of 296.43 g/mol. Its IUPAC name is 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol.

Molecular Properties

Compound Name5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol
PubChem CID20650910
Molecular FormulaC20H26NO+
Molecular Weight296.43 g/mol
Exact Mass296.20
IUPAC Name5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol
SMILESCC1=[N+](CCCCCO)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C20H26NO/c1-15-20(2,3)19-17-10-6-5-9-16(17)11-12-18(19)21(15)13-7-4-8-14-22/h5-6,9-12,22H,4,7-8,13-14H2,1-3H3/q+1
InChIKeyDMORESWINJPVDL-UHFFFAOYSA-N
XLogP4.40
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 54.40
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

1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium
CID 11385361
3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium
CID 23558525
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-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide
CID 46784039
1,1,2-trimethyl-3-(3-sulfanyloxypropyl)benzo[e]indol-3-ium
CID 18343753
methyl 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentanoate bromide
CID 53259232
3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide
CID 10981305
5-(2,3,3-trimethylindol-1-ium-1-yl)pentan-1-ol
CID 20650907
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-(4-sulfanylbutyl)benzo[e]indol-3-ium-7-ol
CID 90927708
3-(10-bromodecyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid
CID 53260911

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol?
The IUPAC name of 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol (CID 20650910) is 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol.
What is the SMILES notation for 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol?
The canonical SMILES for 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol is CC1=[N+](CCCCCO)c2ccc3ccccc3c2C1(C)C.
What is the InChIKey of 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol?
The InChIKey is DMORESWINJPVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26NO/c1-15-20(2,3)19-17-10-6-5-9-16(17)11-12-18(19)21(15)13-7-4-8-14-22/h5-6,9-12,22H,4,7-8,13-14H2,1-3H3/q+1.
What are the key properties of 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol?
5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol has a molecular weight of 296.43 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol is sourced from PubChem (CID 20650910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).