3-[dimethyl(naphthalen-2-ylmethyl)azaniumyl]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium

C29H36N2+2 — CID 102313152

IUPAC3-[dimethyl(naphthalen-2-ylmethyl)azaniumyl]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium
SMILESC[N+](C)(CCC[N+](C)(C)Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1
InChIInChI=1S/C29H36N2/c1-30(2,22-24-14-16-26-10-5-7-12-28(26)20-24)18-9-19-31(3,4)23-25-15-17-27-11-6-8-13-29(27)21-25/h5-8,10-17,20-21H,9,18-19,22-23H2,1-4H3/q+2
InChIKeyOJSFKLFOONTPQJ-UHFFFAOYSA-N
MW412.62 g/mol
LogP6.24
Rot. Bonds8

About 3-[dimethyl(naphthalen-2-ylmethyl)azaniumyl]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium

3-[dimethyl(naphthalen-2-ylmethyl)azaniumyl]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium (PubChem CID 102313152) has the molecular formula C29H36N2+2 and a molecular weight of 412.62 g/mol. Its IUPAC name is 3-[dimethyl(naphthalen-2-ylmethyl)azaniumyl]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium.

Molecular Properties

Compound Name3-[dimethyl(naphthalen-2-ylmethyl)azaniumyl]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium
PubChem CID102313152
Molecular FormulaC29H36N2+2
Molecular Weight412.62 g/mol
Exact Mass412.29
IUPAC Name3-[dimethyl(naphthalen-2-ylmethyl)azaniumyl]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium
SMILESC[N+](C)(CCC[N+](C)(C)Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1
InChIInChI=1S/C29H36N2/c1-30(2,22-24-14-16-26-10-5-7-12-28(26)20-24)18-9-19-31(3,4)23-25-15-17-27-11-6-8-13-29(27)21-25/h5-8,10-17,20-21H,9,18-19,22-23H2,1-4H3/q+2
InChIKeyOJSFKLFOONTPQJ-UHFFFAOYSA-N
XLogP6.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 56.24
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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Related Compounds

dodecyl-dimethyl-(naphthalen-2-ylmethyl)azanium
CID 54360495
trimethyl(naphthalen-2-ylmethyl)azanium
CID 4066289
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(naphthalen-2-ylmethyl)azanium
CID 19917679
2-(naphthalen-2-ylmethyl)naphthalene
CID 14123480
2-(11-naphthalen-2-ylundecyl)naphthalene
CID 86035863
ethane;2-ethylnaphthalene
CID 90684887
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
6-naphthalen-2-ylhexan-2-ol
CID 19933710
ethane;5-naphthalen-2-ylpentan-2-one
CID 177221326
2-benzylnaphthalene
CID 11948
2-(bromomethyl)naphthalene;hydrobromide
CID 158623865

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl(naphthalen-2-ylmethyl)azaniumyl]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium?
The IUPAC name of 3-[dimethyl(naphthalen-2-ylmethyl)azaniumyl]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium (CID 102313152) is 3-[dimethyl(naphthalen-2-ylmethyl)azaniumyl]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium.
What is the SMILES notation for 3-[dimethyl(naphthalen-2-ylmethyl)azaniumyl]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium?
The canonical SMILES for 3-[dimethyl(naphthalen-2-ylmethyl)azaniumyl]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium is C[N+](C)(CCC[N+](C)(C)Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1.
What is the InChIKey of 3-[dimethyl(naphthalen-2-ylmethyl)azaniumyl]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium?
The InChIKey is OJSFKLFOONTPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2/c1-30(2,22-24-14-16-26-10-5-7-12-28(26)20-24)18-9-19-31(3,4)23-25-15-17-27-11-6-8-13-29(27)21-25/h5-8,10-17,20-21H,9,18-19,22-23H2,1-4H3/q+2.
What are the key properties of 3-[dimethyl(naphthalen-2-ylmethyl)azaniumyl]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium?
3-[dimethyl(naphthalen-2-ylmethyl)azaniumyl]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium has a molecular weight of 412.62 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl(naphthalen-2-ylmethyl)azaniumyl]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium is sourced from PubChem (CID 102313152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).