2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium

C27H20NO+ — CID 140827868

IUPAC2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium
SMILESCc1ccc2c(oc3ccc4ccccc4c32)c1-c1c2ccccc2cc[n+]1C
InChIInChI=1S/C27H20NO/c1-17-11-13-22-25-20-9-5-3-7-18(20)12-14-23(25)29-27(22)24(17)26-21-10-6-4-8-19(21)15-16-28(26)2/h3-16H,1-2H3/q+1
InChIKeySJEZDNNTGHLSPL-UHFFFAOYSA-N
MW374.46 g/mol
LogP6.69
Rot. Bonds1

About 2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium

2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium (PubChem CID 140827868) has the molecular formula C27H20NO+ and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium.

Molecular Properties

Compound Name2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium
PubChem CID140827868
Molecular FormulaC27H20NO+
Molecular Weight374.46 g/mol
Exact Mass374.15
IUPAC Name2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium
SMILESCc1ccc2c(oc3ccc4ccccc4c32)c1-c1c2ccccc2cc[n+]1C
InChIInChI=1S/C27H20NO/c1-17-11-13-22-25-20-9-5-3-7-18(20)12-14-23(25)29-27(22)24(17)26-21-10-6-4-8-19(21)15-16-28(26)2/h3-16H,1-2H3/q+1
InChIKeySJEZDNNTGHLSPL-UHFFFAOYSA-N
XLogP6.69
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.46
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-(2-deuteriopropan-2-yl)-2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium
CID 140827935
3-methyl-4-(2-methylisoquinolin-2-ium-1-yl)dibenzofuran-1-carbonitrile
CID 154615324
4-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium
CID 166043891
9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline
CID 140828029
1,4-dimethyl-2-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium
CID 159882265
2-methyl-1-(3-methyl-6-phenyldibenzofuran-4-yl)-6-propan-2-ylisoquinolin-2-ium
CID 167357976
18,21-dimethyl-12-oxa-24-aza-21-azoniahexacyclo[11.11.0.02,11.03,8.014,19.020,24]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 176752971
2-(9,11-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyridin-1-ium
CID 140827689
7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)dibenzofuran-2-carbonitrile
CID 170251598
6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium
CID 158897566
4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium
CID 152818349
1,3-dimethyl-2-(6-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)imidazol-1-ium
CID 176787528

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium?
The IUPAC name of 2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium (CID 140827868) is 2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium.
What is the SMILES notation for 2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium?
The canonical SMILES for 2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium is Cc1ccc2c(oc3ccc4ccccc4c32)c1-c1c2ccccc2cc[n+]1C.
What is the InChIKey of 2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium?
The InChIKey is SJEZDNNTGHLSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20NO/c1-17-11-13-22-25-20-9-5-3-7-18(20)12-14-23(25)29-27(22)24(17)26-21-10-6-4-8-19(21)15-16-28(26)2/h3-16H,1-2H3/q+1.
What are the key properties of 2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium?
2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium has a molecular weight of 374.46 g/mol, XLogP of 6.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium is sourced from PubChem (CID 140827868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).