1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)-4-[1-[7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-1-yl]propan-2-yl]pyridin-1-ium

C45H44N2O2+2 — CID 149008987

IUPAC1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)-4-[1-[7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-1-yl]propan-2-yl]pyridin-1-ium
SMILESCc1c[n+](C)c(-c2c(C)ccc3c2oc2ccccc23)cc1C(C)Cc1cccc2oc3c(-c4ccc(C(C)C)c[n+]4C)c(C)ccc3c12
InChIInChI=1S/C45H44N2O2/c1-26(2)32-18-21-37(47(8)25-32)41-27(3)17-20-35-43-31(12-11-15-40(43)49-45(35)41)22-29(5)36-23-38(46(7)24-30(36)6)42-28(4)16-19-34-33-13-9-10-14-39(33)48-44(34)42/h9-21,23-26,29H,22H2,1-8H3/q+2
InChIKeyBBGWWVFVJSEAEI-UHFFFAOYSA-N
MW644.86 g/mol
LogP10.86
Rot. Bonds6

About 1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)-4-[1-[7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-1-yl]propan-2-yl]pyridin-1-ium

1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)-4-[1-[7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-1-yl]propan-2-yl]pyridin-1-ium (PubChem CID 149008987) has the molecular formula C45H44N2O2+2 and a molecular weight of 644.86 g/mol. Its IUPAC name is 1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)-4-[1-[7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-1-yl]propan-2-yl]pyridin-1-ium.

Molecular Properties

Compound Name1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)-4-[1-[7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-1-yl]propan-2-yl]pyridin-1-ium
PubChem CID149008987
Molecular FormulaC45H44N2O2+2
Molecular Weight644.86 g/mol
Exact Mass644.34
IUPAC Name1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)-4-[1-[7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-1-yl]propan-2-yl]pyridin-1-ium
SMILESCc1c[n+](C)c(-c2c(C)ccc3c2oc2ccccc23)cc1C(C)Cc1cccc2oc3c(-c4ccc(C(C)C)c[n+]4C)c(C)ccc3c12
InChIInChI=1S/C45H44N2O2/c1-26(2)32-18-21-37(47(8)25-32)41-27(3)17-20-35-43-31(12-11-15-40(43)49-45(35)41)22-29(5)36-23-38(46(7)24-30(36)6)42-28(4)16-19-34-33-13-9-10-14-39(33)48-44(34)42/h9-21,23-26,29H,22H2,1-8H3/q+2
InChIKeyBBGWWVFVJSEAEI-UHFFFAOYSA-N
XLogP10.86
TPSA34.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.86
LogP ≤ 510.86
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

trimethyl-[1-methyl-6-(3-methyldibenzofuran-4-yl)-4-(2-methylpropyl)pyridin-1-ium-3-yl]germane
CID 167365044
1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium
CID 167365073
2-(1,3-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;1,4,5-trimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 158855776
2-deuterio-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140906415
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium
CID 167358246
2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 169077060
8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 140708199
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 153464296
4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 166512644
2-(3,8-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium
CID 164798168
1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 153418212
1-methyl-2-(3-methyldibenzofuran-4-yl)-5-pyridin-2-ylpyridin-1-ium
CID 164798219

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)-4-[1-[7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-1-yl]propan-2-yl]pyridin-1-ium?
The IUPAC name of 1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)-4-[1-[7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-1-yl]propan-2-yl]pyridin-1-ium (CID 149008987) is 1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)-4-[1-[7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-1-yl]propan-2-yl]pyridin-1-ium.
What is the SMILES notation for 1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)-4-[1-[7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-1-yl]propan-2-yl]pyridin-1-ium?
The canonical SMILES for 1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)-4-[1-[7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-1-yl]propan-2-yl]pyridin-1-ium is Cc1c[n+](C)c(-c2c(C)ccc3c2oc2ccccc23)cc1C(C)Cc1cccc2oc3c(-c4ccc(C(C)C)c[n+]4C)c(C)ccc3c12.
What is the InChIKey of 1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)-4-[1-[7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-1-yl]propan-2-yl]pyridin-1-ium?
The InChIKey is BBGWWVFVJSEAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N2O2/c1-26(2)32-18-21-37(47(8)25-32)41-27(3)17-20-35-43-31(12-11-15-40(43)49-45(35)41)22-29(5)36-23-38(46(7)24-30(36)6)42-28(4)16-19-34-33-13-9-10-14-39(33)48-44(34)42/h9-21,23-26,29H,22H2,1-8H3/q+2.
What are the key properties of 1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)-4-[1-[7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-1-yl]propan-2-yl]pyridin-1-ium?
1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)-4-[1-[7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-1-yl]propan-2-yl]pyridin-1-ium has a molecular weight of 644.86 g/mol, XLogP of 10.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)-4-[1-[7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-1-yl]propan-2-yl]pyridin-1-ium is sourced from PubChem (CID 149008987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).