6-(2,2-dimethylpropyl)-1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium

C28H27FNO+ — CID 146692905

IUPAC6-(2,2-dimethylpropyl)-1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium
SMILESCc1ccc2c(oc3cc(F)ccc32)c1-c1c2ccc(CC(C)(C)C)cc2cc[n+]1C
InChIInChI=1S/C28H27FNO/c1-17-6-9-23-22-11-8-20(29)15-24(22)31-27(23)25(17)26-21-10-7-18(16-28(2,3)4)14-19(21)12-13-30(26)5/h6-15H,16H2,1-5H3/q+1
InChIKeyKQRBZWNDNHPQFW-UHFFFAOYSA-N
MW412.53 g/mol
LogP7.27
Rot. Bonds2

About 6-(2,2-dimethylpropyl)-1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium

6-(2,2-dimethylpropyl)-1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium (PubChem CID 146692905) has the molecular formula C28H27FNO+ and a molecular weight of 412.53 g/mol. Its IUPAC name is 6-(2,2-dimethylpropyl)-1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name6-(2,2-dimethylpropyl)-1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium
PubChem CID146692905
Molecular FormulaC28H27FNO+
Molecular Weight412.53 g/mol
Exact Mass412.21
IUPAC Name6-(2,2-dimethylpropyl)-1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium
SMILESCc1ccc2c(oc3cc(F)ccc32)c1-c1c2ccc(CC(C)(C)C)cc2cc[n+]1C
InChIInChI=1S/C28H27FNO/c1-17-6-9-23-22-11-8-20(29)15-24(22)31-27(23)25(17)26-21-10-7-18(16-28(2,3)4)14-19(21)12-13-30(26)5/h6-15H,16H2,1-5H3/q+1
InChIKeyKQRBZWNDNHPQFW-UHFFFAOYSA-N
XLogP7.27
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-(2,2-dimethylpropyl)-1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium with MolForge

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Related Compounds

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CID 119025888
(5-(2-methoxyphenyl)-1-pentyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone
CID 44418317
4-[4,4,7,7-Tetramethyl-12-(pyridin-3-ylmethyl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid
CID 10028621
3-(Benzofuran-2-ylmethylene)anabaseine
CID 10338609
4-[7,7-Dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrochromeno[6,7-g]indol-3-yl]benzoic acid
CID 11754188
Sodium 6-fluoro-2-[7-(2-methoxyphenyl)-1-methylindol-3-yl]-3-methylquinoline-4-carboxylate
CID 44294426
4-(3-(Piperidin-1-yl)propoxy)-7H-dibenzo[de,h]quinolin-7-one
CID 52953209
4-(3-(Diethylamino)propoxy)-7H-dibenzo[de,h]quinolin-7-one
CID 52953211
4-(2-(Diethylamino)ethoxy)-7H-dibenzo[de,h]quinolin-7-one
CID 53231655
4-(1-Benzofuran-2-yl)-1-[(2-methylphenyl)methyl]pyridin-1-ium bromide
CID 118730705
4-(1-Benzofuran-2-yl)-1-[(3,5-dimethylphenyl)methyl]pyridin-1-ium bromide
CID 118730817
N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]dibenzofuran-3-carboxamide
CID 134142008

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylpropyl)-1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium?
The IUPAC name of 6-(2,2-dimethylpropyl)-1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium (CID 146692905) is 6-(2,2-dimethylpropyl)-1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium.
What is the SMILES notation for 6-(2,2-dimethylpropyl)-1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium?
The canonical SMILES for 6-(2,2-dimethylpropyl)-1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium is Cc1ccc2c(oc3cc(F)ccc32)c1-c1c2ccc(CC(C)(C)C)cc2cc[n+]1C.
What is the InChIKey of 6-(2,2-dimethylpropyl)-1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium?
The InChIKey is KQRBZWNDNHPQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FNO/c1-17-6-9-23-22-11-8-20(29)15-24(22)31-27(23)25(17)26-21-10-7-18(16-28(2,3)4)14-19(21)12-13-30(26)5/h6-15H,16H2,1-5H3/q+1.
What are the key properties of 6-(2,2-dimethylpropyl)-1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium?
6-(2,2-dimethylpropyl)-1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium has a molecular weight of 412.53 g/mol, XLogP of 7.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylpropyl)-1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium is sourced from PubChem (CID 146692905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).