10-benzyl-9-(2,6-dimethoxyphenyl)-1,8-dimethoxyacridin-10-ium

C30H28NO4+ — CID 11261394

IUPAC10-benzyl-9-(2,6-dimethoxyphenyl)-1,8-dimethoxyacridin-10-ium
SMILESCOc1cccc(OC)c1-c1c2c(OC)cccc2[n+](Cc2ccccc2)c2cccc(OC)c12
InChIInChI=1S/C30H28NO4/c1-32-23-15-8-13-21-27(23)30(29-25(34-3)17-10-18-26(29)35-4)28-22(14-9-16-24(28)33-2)31(21)19-20-11-6-5-7-12-20/h5-18H,19H2,1-4H3/q+1
InChIKeyYKEMCIJEOMGPBS-UHFFFAOYSA-N
MW466.56 g/mol
LogP6.03
Rot. Bonds7

About 10-benzyl-9-(2,6-dimethoxyphenyl)-1,8-dimethoxyacridin-10-ium

10-benzyl-9-(2,6-dimethoxyphenyl)-1,8-dimethoxyacridin-10-ium (PubChem CID 11261394) has the molecular formula C30H28NO4+ and a molecular weight of 466.56 g/mol. Its IUPAC name is 10-benzyl-9-(2,6-dimethoxyphenyl)-1,8-dimethoxyacridin-10-ium.

Molecular Properties

Compound Name10-benzyl-9-(2,6-dimethoxyphenyl)-1,8-dimethoxyacridin-10-ium
PubChem CID11261394
Molecular FormulaC30H28NO4+
Molecular Weight466.56 g/mol
Exact Mass466.20
IUPAC Name10-benzyl-9-(2,6-dimethoxyphenyl)-1,8-dimethoxyacridin-10-ium
SMILESCOc1cccc(OC)c1-c1c2c(OC)cccc2[n+](Cc2ccccc2)c2cccc(OC)c12
InChIInChI=1S/C30H28NO4/c1-32-23-15-8-13-21-27(23)30(29-25(34-3)17-10-18-26(29)35-4)28-22(14-9-16-24(28)33-2)31(21)19-20-11-6-5-7-12-20/h5-18H,19H2,1-4H3/q+1
InChIKeyYKEMCIJEOMGPBS-UHFFFAOYSA-N
XLogP6.03
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[9-(2,6-dimethoxyphenyl)-1,8-dimethoxyacridin-10-ium-10-yl]-phenylmethanone
CID 101144155
3-[3,19-dimethoxy-14-[3-(methylamino)propyl]-8-aza-14-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-yl]-N-methylpropan-1-amine
CID 123839384
1,3-dimethoxy-2-phenylbenzene;hydrochloride
CID 175871248
4-benzyl-1-[(2-methoxyphenyl)methyl]pyridin-1-ium
CID 8860166
2-benzyl-1-methoxy-3-(2-phenylethyl)benzene
CID 173327548
1-methoxy-2-(4-phenylbut-2-enyl)benzene
CID 91447895
6,11-bis(2,6-dimethoxyphenyl)tetracene-5,12-diol
CID 132568978
1-fluoro-3-propylbenzene;1-methoxy-2-propylbenzene
CID 142218123
1-benzyl-4-methoxy-2,3-dimethylindole
CID 102087023
bis(3-methoxy-2-phenylphenyl)methanone
CID 141103935
1-methoxy-9,10-diphenylphenanthrene
CID 11439822
3-methoxy-2-(2-phenylethyl)phenol
CID 44887037

Frequently Asked Questions

What is the IUPAC name of 10-benzyl-9-(2,6-dimethoxyphenyl)-1,8-dimethoxyacridin-10-ium?
The IUPAC name of 10-benzyl-9-(2,6-dimethoxyphenyl)-1,8-dimethoxyacridin-10-ium (CID 11261394) is 10-benzyl-9-(2,6-dimethoxyphenyl)-1,8-dimethoxyacridin-10-ium.
What is the SMILES notation for 10-benzyl-9-(2,6-dimethoxyphenyl)-1,8-dimethoxyacridin-10-ium?
The canonical SMILES for 10-benzyl-9-(2,6-dimethoxyphenyl)-1,8-dimethoxyacridin-10-ium is COc1cccc(OC)c1-c1c2c(OC)cccc2[n+](Cc2ccccc2)c2cccc(OC)c12.
What is the InChIKey of 10-benzyl-9-(2,6-dimethoxyphenyl)-1,8-dimethoxyacridin-10-ium?
The InChIKey is YKEMCIJEOMGPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28NO4/c1-32-23-15-8-13-21-27(23)30(29-25(34-3)17-10-18-26(29)35-4)28-22(14-9-16-24(28)33-2)31(21)19-20-11-6-5-7-12-20/h5-18H,19H2,1-4H3/q+1.
What are the key properties of 10-benzyl-9-(2,6-dimethoxyphenyl)-1,8-dimethoxyacridin-10-ium?
10-benzyl-9-(2,6-dimethoxyphenyl)-1,8-dimethoxyacridin-10-ium has a molecular weight of 466.56 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-9-(2,6-dimethoxyphenyl)-1,8-dimethoxyacridin-10-ium is sourced from PubChem (CID 11261394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).