[1-(2,3-dimethylnaphthalen-1-yl)-3-methylnaphthalen-2-yl]methyl-dimethyl-[[1-(2-methylnaphthalen-1-yl)naphthalen-2-yl]methyl]azanium

C48H44N+ — CID 59894446

IUPAC[1-(2,3-dimethylnaphthalen-1-yl)-3-methylnaphthalen-2-yl]methyl-dimethyl-[[1-(2-methylnaphthalen-1-yl)naphthalen-2-yl]methyl]azanium
SMILESCc1cc2ccccc2c(-c2c(C[N+](C)(C)Cc3ccc4ccccc4c3-c3c(C)ccc4ccccc34)c(C)cc3ccccc23)c1C
InChIInChI=1S/C48H44N/c1-31-23-24-35-15-7-11-19-40(35)45(31)47-39(26-25-36-16-8-12-20-41(36)47)29-49(5,6)30-44-33(3)28-38-18-10-14-22-43(38)48(44)46-34(4)32(2)27-37-17-9-13-21-42(37)46/h7-28H,29-30H2,1-6H3/q+1
InChIKeyJGXOTKCXURNXQI-UHFFFAOYSA-N
MW634.89 g/mol
LogP12.64
Rot. Bonds6

About [1-(2,3-dimethylnaphthalen-1-yl)-3-methylnaphthalen-2-yl]methyl-dimethyl-[[1-(2-methylnaphthalen-1-yl)naphthalen-2-yl]methyl]azanium

[1-(2,3-dimethylnaphthalen-1-yl)-3-methylnaphthalen-2-yl]methyl-dimethyl-[[1-(2-methylnaphthalen-1-yl)naphthalen-2-yl]methyl]azanium (PubChem CID 59894446) has the molecular formula C48H44N+ and a molecular weight of 634.89 g/mol. Its IUPAC name is [1-(2,3-dimethylnaphthalen-1-yl)-3-methylnaphthalen-2-yl]methyl-dimethyl-[[1-(2-methylnaphthalen-1-yl)naphthalen-2-yl]methyl]azanium.

Molecular Properties

Compound Name[1-(2,3-dimethylnaphthalen-1-yl)-3-methylnaphthalen-2-yl]methyl-dimethyl-[[1-(2-methylnaphthalen-1-yl)naphthalen-2-yl]methyl]azanium
PubChem CID59894446
Molecular FormulaC48H44N+
Molecular Weight634.89 g/mol
Exact Mass634.35
IUPAC Name[1-(2,3-dimethylnaphthalen-1-yl)-3-methylnaphthalen-2-yl]methyl-dimethyl-[[1-(2-methylnaphthalen-1-yl)naphthalen-2-yl]methyl]azanium
SMILESCc1cc2ccccc2c(-c2c(C[N+](C)(C)Cc3ccc4ccccc4c3-c3c(C)ccc4ccccc34)c(C)cc3ccccc23)c1C
InChIInChI=1S/C48H44N/c1-31-23-24-35-15-7-11-19-40(35)45(31)47-39(26-25-36-16-8-12-20-41(36)47)29-49(5,6)30-44-33(3)28-38-18-10-14-22-43(38)48(44)46-34(4)32(2)27-37-17-9-13-21-42(37)46/h7-28H,29-30H2,1-6H3/q+1
InChIKeyJGXOTKCXURNXQI-UHFFFAOYSA-N
XLogP12.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.89
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dimethylnaphthalen-1-yl)-3-methylnaphthalen-2-yl]methyl-dimethyl-[[1-(2-methylnaphthalen-1-yl)naphthalen-2-yl]methyl]azanium?
The IUPAC name of [1-(2,3-dimethylnaphthalen-1-yl)-3-methylnaphthalen-2-yl]methyl-dimethyl-[[1-(2-methylnaphthalen-1-yl)naphthalen-2-yl]methyl]azanium (CID 59894446) is [1-(2,3-dimethylnaphthalen-1-yl)-3-methylnaphthalen-2-yl]methyl-dimethyl-[[1-(2-methylnaphthalen-1-yl)naphthalen-2-yl]methyl]azanium.
What is the SMILES notation for [1-(2,3-dimethylnaphthalen-1-yl)-3-methylnaphthalen-2-yl]methyl-dimethyl-[[1-(2-methylnaphthalen-1-yl)naphthalen-2-yl]methyl]azanium?
The canonical SMILES for [1-(2,3-dimethylnaphthalen-1-yl)-3-methylnaphthalen-2-yl]methyl-dimethyl-[[1-(2-methylnaphthalen-1-yl)naphthalen-2-yl]methyl]azanium is Cc1cc2ccccc2c(-c2c(C[N+](C)(C)Cc3ccc4ccccc4c3-c3c(C)ccc4ccccc34)c(C)cc3ccccc23)c1C.
What is the InChIKey of [1-(2,3-dimethylnaphthalen-1-yl)-3-methylnaphthalen-2-yl]methyl-dimethyl-[[1-(2-methylnaphthalen-1-yl)naphthalen-2-yl]methyl]azanium?
The InChIKey is JGXOTKCXURNXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44N/c1-31-23-24-35-15-7-11-19-40(35)45(31)47-39(26-25-36-16-8-12-20-41(36)47)29-49(5,6)30-44-33(3)28-38-18-10-14-22-43(38)48(44)46-34(4)32(2)27-37-17-9-13-21-42(37)46/h7-28H,29-30H2,1-6H3/q+1.
What are the key properties of [1-(2,3-dimethylnaphthalen-1-yl)-3-methylnaphthalen-2-yl]methyl-dimethyl-[[1-(2-methylnaphthalen-1-yl)naphthalen-2-yl]methyl]azanium?
[1-(2,3-dimethylnaphthalen-1-yl)-3-methylnaphthalen-2-yl]methyl-dimethyl-[[1-(2-methylnaphthalen-1-yl)naphthalen-2-yl]methyl]azanium has a molecular weight of 634.89 g/mol, XLogP of 12.64, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dimethylnaphthalen-1-yl)-3-methylnaphthalen-2-yl]methyl-dimethyl-[[1-(2-methylnaphthalen-1-yl)naphthalen-2-yl]methyl]azanium is sourced from PubChem (CID 59894446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).