9-[3,5-dimethyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole

C32H25N2O+ — CID 58722712

IUPAC9-[3,5-dimethyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole
SMILESCc1cc(C)c(Oc2cccc3c2-c2cccc[n+]2C3)c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C32H25N2O/c1-21-18-22(2)32(35-30-16-9-10-23-20-33-17-8-7-15-28(33)31(23)30)29(19-21)34-26-13-5-3-11-24(26)25-12-4-6-14-27(25)34/h3-19H,20H2,1-2H3/q+1
InChIKeyFNGHIQNFVWKYAJ-UHFFFAOYSA-N
MW453.57 g/mol
LogP7.51
Rot. Bonds3

About 9-[3,5-dimethyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole

9-[3,5-dimethyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole (PubChem CID 58722712) has the molecular formula C32H25N2O+ and a molecular weight of 453.57 g/mol. Its IUPAC name is 9-[3,5-dimethyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole.

Molecular Properties

Compound Name9-[3,5-dimethyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole
PubChem CID58722712
Molecular FormulaC32H25N2O+
Molecular Weight453.57 g/mol
Exact Mass453.20
IUPAC Name9-[3,5-dimethyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole
SMILESCc1cc(C)c(Oc2cccc3c2-c2cccc[n+]2C3)c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C32H25N2O/c1-21-18-22(2)32(35-30-16-9-10-23-20-33-17-8-7-15-28(33)31(23)30)29(19-21)34-26-13-5-3-11-24(26)25-12-4-6-14-27(25)34/h3-19H,20H2,1-2H3/q+1
InChIKeyFNGHIQNFVWKYAJ-UHFFFAOYSA-N
XLogP7.51
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-(Quinolin-5-yl)naphtho[2,3-b]pyrrolo[1,2-d][1,4]oxazepin-4-yl acetate
CID 135121370
1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[3H-1-benzofuran-2,4'-piperidine]
CID 10434121
1-Methyl-4-[2-(3-naphthalen-2-yl-8-aza-bicyclo[3.2.1]oct-2-en-8-yl)-ethoxy]-1H-indole
CID 44395176
8-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
CID 51360695
1-(2,3-Dimethylphenyl)-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]indole
CID 76318011
3-[[4-(2-Methoxyphenyl)piperazin-1-yl]methyl]-1-naphthalen-1-ylindole
CID 76321735
5-[(6-Methoxyindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145977585
5-[(5-Methoxy-2-methylindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145977618
[8-(2-ethylquinolin-4-yl)-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl] N,N-dimethylcarbamate
CID 155511718
(8-quinolin-8-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) N,N-dimethylcarbamate
CID 155523420
(8-Quinolin-8-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate
CID 155551157
[8-(2-Ethylquinolin-4-yl)-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl] acetate
CID 155553083

Frequently Asked Questions

What is the IUPAC name of 9-[3,5-dimethyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole?
The IUPAC name of 9-[3,5-dimethyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole (CID 58722712) is 9-[3,5-dimethyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole.
What is the SMILES notation for 9-[3,5-dimethyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole?
The canonical SMILES for 9-[3,5-dimethyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole is Cc1cc(C)c(Oc2cccc3c2-c2cccc[n+]2C3)c(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 9-[3,5-dimethyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole?
The InChIKey is FNGHIQNFVWKYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N2O/c1-21-18-22(2)32(35-30-16-9-10-23-20-33-17-8-7-15-28(33)31(23)30)29(19-21)34-26-13-5-3-11-24(26)25-12-4-6-14-27(25)34/h3-19H,20H2,1-2H3/q+1.
What are the key properties of 9-[3,5-dimethyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole?
9-[3,5-dimethyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole has a molecular weight of 453.57 g/mol, XLogP of 7.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,5-dimethyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole is sourced from PubChem (CID 58722712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).