1-undecyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium

C22H33N2+ — CID 4010314

IUPAC1-undecyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium
SMILESCCCCCCCCCCCC1=[NH+]CCc2c1[nH]c1ccccc21
InChIInChI=1S/C22H32N2/c1-2-3-4-5-6-7-8-9-10-15-21-22-19(16-17-23-21)18-13-11-12-14-20(18)24-22/h11-14,24H,2-10,15-17H2,1H3/p+1
InChIKeyHMNFXHKSTGFRPI-UHFFFAOYSA-O
MW325.52 g/mol
LogP4.51
Rot. Bonds10

About 1-undecyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium

1-undecyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium (PubChem CID 4010314) has the molecular formula C22H33N2+ and a molecular weight of 325.52 g/mol. Its IUPAC name is 1-undecyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name1-undecyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium
PubChem CID4010314
Molecular FormulaC22H33N2+
Molecular Weight325.52 g/mol
Exact Mass325.26
IUPAC Name1-undecyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium
SMILESCCCCCCCCCCCC1=[NH+]CCc2c1[nH]c1ccccc21
InChIInChI=1S/C22H32N2/c1-2-3-4-5-6-7-8-9-10-15-21-22-19(16-17-23-21)18-13-11-12-14-20(18)24-22/h11-14,24H,2-10,15-17H2,1H3/p+1
InChIKeyHMNFXHKSTGFRPI-UHFFFAOYSA-O
XLogP4.51
TPSA29.76 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.52
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-octyl-4,9-dihydro-3H-pyrido[3,4-b]indole;hydrochloride
CID 135755225
2-dodecyl-9H-carbazole
CID 21248548
1-butyl-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizine
CID 21399518
1-nonyl-9H-carbazole
CID 66872642
3-heptyl-4-methyl-1H-quinolin-2-one
CID 70126082
2-tert-butyl-3-pentyl-1H-indole
CID 121472314
4-methyl-3-pentyl-1H-quinolin-2-one
CID 46708124
bis(9H-carbazole);propane
CID 90987002
1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene
CID 157140020
2-heptyl-1H-quinolin-4-one
CID 172676764
2-heptyl-1H-quinolin-4-one
CID 172676765
1-hexyl-4-propylnaphthalene
CID 173269452

Frequently Asked Questions

What is the IUPAC name of 1-undecyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium?
The IUPAC name of 1-undecyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium (CID 4010314) is 1-undecyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for 1-undecyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium?
The canonical SMILES for 1-undecyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium is CCCCCCCCCCCC1=[NH+]CCc2c1[nH]c1ccccc21.
What is the InChIKey of 1-undecyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium?
The InChIKey is HMNFXHKSTGFRPI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H32N2/c1-2-3-4-5-6-7-8-9-10-15-21-22-19(16-17-23-21)18-13-11-12-14-20(18)24-22/h11-14,24H,2-10,15-17H2,1H3/p+1.
What are the key properties of 1-undecyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium?
1-undecyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium has a molecular weight of 325.52 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-undecyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 4010314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).