dibenzyl-[2-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)ethyl]azanium

C29H31N2O+ — CID 3624451

IUPACdibenzyl-[2-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)ethyl]azanium
SMILESCc1ccc2c(c1)c1c(n2CC[NH+](Cc2ccccc2)Cc2ccccc2)C(=O)CCC1
InChIInChI=1S/C29H30N2O/c1-22-15-16-27-26(19-22)25-13-8-14-28(32)29(25)31(27)18-17-30(20-23-9-4-2-5-10-23)21-24-11-6-3-7-12-24/h2-7,9-12,15-16,19H,8,13-14,17-18,20-21H2,1H3/p+1
InChIKeyOHGLORUDWRVTKT-UHFFFAOYSA-O
MW423.58 g/mol
LogP4.75
Rot. Bonds7

About dibenzyl-[2-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)ethyl]azanium

dibenzyl-[2-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)ethyl]azanium (PubChem CID 3624451) has the molecular formula C29H31N2O+ and a molecular weight of 423.58 g/mol. Its IUPAC name is dibenzyl-[2-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)ethyl]azanium.

Molecular Properties

Compound Namedibenzyl-[2-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)ethyl]azanium
PubChem CID3624451
Molecular FormulaC29H31N2O+
Molecular Weight423.58 g/mol
Exact Mass423.24
IUPAC Namedibenzyl-[2-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)ethyl]azanium
SMILESCc1ccc2c(c1)c1c(n2CC[NH+](Cc2ccccc2)Cc2ccccc2)C(=O)CCC1
InChIInChI=1S/C29H30N2O/c1-22-15-16-27-26(19-22)25-13-8-14-28(32)29(25)31(27)18-17-30(20-23-9-4-2-5-10-23)21-24-11-6-3-7-12-24/h2-7,9-12,15-16,19H,8,13-14,17-18,20-21H2,1H3/p+1
InChIKeyOHGLORUDWRVTKT-UHFFFAOYSA-O
XLogP4.75
TPSA26.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibenzyl-[2-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)ethyl]azanium?
The IUPAC name of dibenzyl-[2-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)ethyl]azanium (CID 3624451) is dibenzyl-[2-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)ethyl]azanium.
What is the SMILES notation for dibenzyl-[2-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)ethyl]azanium?
The canonical SMILES for dibenzyl-[2-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)ethyl]azanium is Cc1ccc2c(c1)c1c(n2CC[NH+](Cc2ccccc2)Cc2ccccc2)C(=O)CCC1.
What is the InChIKey of dibenzyl-[2-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)ethyl]azanium?
The InChIKey is OHGLORUDWRVTKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H30N2O/c1-22-15-16-27-26(19-22)25-13-8-14-28(32)29(25)31(27)18-17-30(20-23-9-4-2-5-10-23)21-24-11-6-3-7-12-24/h2-7,9-12,15-16,19H,8,13-14,17-18,20-21H2,1H3/p+1.
What are the key properties of dibenzyl-[2-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)ethyl]azanium?
dibenzyl-[2-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)ethyl]azanium has a molecular weight of 423.58 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl-[2-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)ethyl]azanium is sourced from PubChem (CID 3624451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).