2-benzyl-9-hexylpyrido[3,4-b]indol-2-ium

C24H27N2+ — CID 71739540

IUPAC2-benzyl-9-hexylpyrido[3,4-b]indol-2-ium
SMILESCCCCCCn1c2ccccc2c2cc[n+](Cc3ccccc3)cc21
InChIInChI=1S/C24H27N2/c1-2-3-4-10-16-26-23-14-9-8-13-21(23)22-15-17-25(19-24(22)26)18-20-11-6-5-7-12-20/h5-9,11-15,17,19H,2-4,10,16,18H2,1H3/q+1
InChIKeyRQIUIWAQUPGBFD-UHFFFAOYSA-N
MW343.49 g/mol
LogP5.71
Rot. Bonds7

About 2-benzyl-9-hexylpyrido[3,4-b]indol-2-ium

2-benzyl-9-hexylpyrido[3,4-b]indol-2-ium (PubChem CID 71739540) has the molecular formula C24H27N2+ and a molecular weight of 343.49 g/mol. Its IUPAC name is 2-benzyl-9-hexylpyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name2-benzyl-9-hexylpyrido[3,4-b]indol-2-ium
PubChem CID71739540
Molecular FormulaC24H27N2+
Molecular Weight343.49 g/mol
Exact Mass343.22
IUPAC Name2-benzyl-9-hexylpyrido[3,4-b]indol-2-ium
SMILESCCCCCCn1c2ccccc2c2cc[n+](Cc3ccccc3)cc21
InChIInChI=1S/C24H27N2/c1-2-3-4-10-16-26-23-14-9-8-13-21(23)22-15-17-25(19-24(22)26)18-20-11-6-5-7-12-20/h5-9,11-15,17,19H,2-4,10,16,18H2,1H3/q+1
InChIKeyRQIUIWAQUPGBFD-UHFFFAOYSA-N
XLogP5.71
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.49
LogP ≤ 55.71
H-Bond Donors ≤ 50
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

benzene;9-octylcarbazole
CID 175067369
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
(9-dodecylcarbazol-3-yl)methanol
CID 151995019
2-methyl-5-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[4,3-b]indol-2-ium iodide
CID 71680023
2-methyl-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium
CID 122186430
1-benzyl-3-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-pentadecylimidazol-1-ium
CID 87812078
1-benzyl-4-tetradecylpyridin-1-ium
CID 69393999
3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 132584282
1-benzyl-3-hexadecyl-4-methylimidazol-1-ium
CID 123734867
9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole
CID 58937439

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-9-hexylpyrido[3,4-b]indol-2-ium?
The IUPAC name of 2-benzyl-9-hexylpyrido[3,4-b]indol-2-ium (CID 71739540) is 2-benzyl-9-hexylpyrido[3,4-b]indol-2-ium.
What is the SMILES notation for 2-benzyl-9-hexylpyrido[3,4-b]indol-2-ium?
The canonical SMILES for 2-benzyl-9-hexylpyrido[3,4-b]indol-2-ium is CCCCCCn1c2ccccc2c2cc[n+](Cc3ccccc3)cc21.
What is the InChIKey of 2-benzyl-9-hexylpyrido[3,4-b]indol-2-ium?
The InChIKey is RQIUIWAQUPGBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N2/c1-2-3-4-10-16-26-23-14-9-8-13-21(23)22-15-17-25(19-24(22)26)18-20-11-6-5-7-12-20/h5-9,11-15,17,19H,2-4,10,16,18H2,1H3/q+1.
What are the key properties of 2-benzyl-9-hexylpyrido[3,4-b]indol-2-ium?
2-benzyl-9-hexylpyrido[3,4-b]indol-2-ium has a molecular weight of 343.49 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-hexylpyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 71739540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).