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

C35H35N2O3+ — CID 7037549

IUPACdibenzyl-[2-[6-(4-methoxyphenoxy)-1-oxo-3,4-dihydro-2H-carbazol-9-yl]ethyl]azanium
SMILESCOc1ccc(Oc2ccc3c(c2)c2c(n3CC[NH+](Cc3ccccc3)Cc3ccccc3)C(=O)CCC2)cc1
InChIInChI=1S/C35H34N2O3/c1-39-28-15-17-29(18-16-28)40-30-19-20-33-32(23-30)31-13-8-14-34(38)35(31)37(33)22-21-36(24-26-9-4-2-5-10-26)25-27-11-6-3-7-12-27/h2-7,9-12,15-20,23H,8,13-14,21-22,24-25H2,1H3/p+1
InChIKeyIFHHHTNPVNHZEH-UHFFFAOYSA-O
MW531.68 g/mol
LogP6.25
Rot. Bonds10

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

dibenzyl-[2-[6-(4-methoxyphenoxy)-1-oxo-3,4-dihydro-2H-carbazol-9-yl]ethyl]azanium (PubChem CID 7037549) has the molecular formula C35H35N2O3+ and a molecular weight of 531.68 g/mol. Its IUPAC name is dibenzyl-[2-[6-(4-methoxyphenoxy)-1-oxo-3,4-dihydro-2H-carbazol-9-yl]ethyl]azanium.

Molecular Properties

Compound Namedibenzyl-[2-[6-(4-methoxyphenoxy)-1-oxo-3,4-dihydro-2H-carbazol-9-yl]ethyl]azanium
PubChem CID7037549
Molecular FormulaC35H35N2O3+
Molecular Weight531.68 g/mol
Exact Mass531.26
IUPAC Namedibenzyl-[2-[6-(4-methoxyphenoxy)-1-oxo-3,4-dihydro-2H-carbazol-9-yl]ethyl]azanium
SMILESCOc1ccc(Oc2ccc3c(c2)c2c(n3CC[NH+](Cc3ccccc3)Cc3ccccc3)C(=O)CCC2)cc1
InChIInChI=1S/C35H34N2O3/c1-39-28-15-17-29(18-16-28)40-30-19-20-33-32(23-30)31-13-8-14-34(38)35(31)37(33)22-21-36(24-26-9-4-2-5-10-26)25-27-11-6-3-7-12-27/h2-7,9-12,15-20,23H,8,13-14,21-22,24-25H2,1H3/p+1
InChIKeyIFHHHTNPVNHZEH-UHFFFAOYSA-O
XLogP6.25
TPSA44.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.68
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methoxyphenoxy)-1-oxo-3,4-dihydro-2H-carbazol-9-yl]ethyl]azanium?
The IUPAC name of dibenzyl-[2-[6-(4-methoxyphenoxy)-1-oxo-3,4-dihydro-2H-carbazol-9-yl]ethyl]azanium (CID 7037549) is dibenzyl-[2-[6-(4-methoxyphenoxy)-1-oxo-3,4-dihydro-2H-carbazol-9-yl]ethyl]azanium.
What is the SMILES notation for dibenzyl-[2-[6-(4-methoxyphenoxy)-1-oxo-3,4-dihydro-2H-carbazol-9-yl]ethyl]azanium?
The canonical SMILES for dibenzyl-[2-[6-(4-methoxyphenoxy)-1-oxo-3,4-dihydro-2H-carbazol-9-yl]ethyl]azanium is COc1ccc(Oc2ccc3c(c2)c2c(n3CC[NH+](Cc3ccccc3)Cc3ccccc3)C(=O)CCC2)cc1.
What is the InChIKey of dibenzyl-[2-[6-(4-methoxyphenoxy)-1-oxo-3,4-dihydro-2H-carbazol-9-yl]ethyl]azanium?
The InChIKey is IFHHHTNPVNHZEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H34N2O3/c1-39-28-15-17-29(18-16-28)40-30-19-20-33-32(23-30)31-13-8-14-34(38)35(31)37(33)22-21-36(24-26-9-4-2-5-10-26)25-27-11-6-3-7-12-27/h2-7,9-12,15-20,23H,8,13-14,21-22,24-25H2,1H3/p+1.
What are the key properties of dibenzyl-[2-[6-(4-methoxyphenoxy)-1-oxo-3,4-dihydro-2H-carbazol-9-yl]ethyl]azanium?
dibenzyl-[2-[6-(4-methoxyphenoxy)-1-oxo-3,4-dihydro-2H-carbazol-9-yl]ethyl]azanium has a molecular weight of 531.68 g/mol, XLogP of 6.25, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl-[2-[6-(4-methoxyphenoxy)-1-oxo-3,4-dihydro-2H-carbazol-9-yl]ethyl]azanium is sourced from PubChem (CID 7037549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).