1,4-diethyl-1,4-bis(naphthalen-1-ylmethyl)piperazine-1,4-diium dichloride

C30H36Cl2N2 — CID 3053439

IUPAC1,4-diethyl-1,4-bis(naphthalen-1-ylmethyl)piperazine-1,4-diium dichloride
SMILESCC[N+]1(Cc2cccc3ccccc23)CC[N+](CC)(Cc2cccc3ccccc23)CC1.[Cl-].[Cl-]
InChIInChI=1S/C30H36N2.2ClH/c1-3-31(23-27-15-9-13-25-11-5-7-17-29(25)27)19-21-32(4-2,22-20-31)24-28-16-10-14-26-12-6-8-18-30(26)28;;/h5-18H,3-4,19-24H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyBFSDZDZMCANBLR-UHFFFAOYSA-L
MW495.54 g/mol
LogP0.39
Rot. Bonds6

About 1,4-diethyl-1,4-bis(naphthalen-1-ylmethyl)piperazine-1,4-diium dichloride

1,4-diethyl-1,4-bis(naphthalen-1-ylmethyl)piperazine-1,4-diium dichloride (PubChem CID 3053439) has the molecular formula C30H36Cl2N2 and a molecular weight of 495.54 g/mol. Its IUPAC name is 1,4-diethyl-1,4-bis(naphthalen-1-ylmethyl)piperazine-1,4-diium dichloride.

Molecular Properties

Compound Name1,4-diethyl-1,4-bis(naphthalen-1-ylmethyl)piperazine-1,4-diium dichloride
PubChem CID3053439
Molecular FormulaC30H36Cl2N2
Molecular Weight495.54 g/mol
Exact Mass494.23
IUPAC Name1,4-diethyl-1,4-bis(naphthalen-1-ylmethyl)piperazine-1,4-diium dichloride
SMILESCC[N+]1(Cc2cccc3ccccc23)CC[N+](CC)(Cc2cccc3ccccc23)CC1.[Cl-].[Cl-]
InChIInChI=1S/C30H36N2.2ClH/c1-3-31(23-27-15-9-13-25-11-5-7-17-29(25)27)19-21-32(4-2,22-20-31)24-28-16-10-14-26-12-6-8-18-30(26)28;;/h5-18H,3-4,19-24H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyBFSDZDZMCANBLR-UHFFFAOYSA-L
XLogP0.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 50.39
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 1,4-diethyl-1,4-bis(naphthalen-1-ylmethyl)piperazine-1,4-diium dichloride?
The IUPAC name of 1,4-diethyl-1,4-bis(naphthalen-1-ylmethyl)piperazine-1,4-diium dichloride (CID 3053439) is 1,4-diethyl-1,4-bis(naphthalen-1-ylmethyl)piperazine-1,4-diium dichloride.
What is the SMILES notation for 1,4-diethyl-1,4-bis(naphthalen-1-ylmethyl)piperazine-1,4-diium dichloride?
The canonical SMILES for 1,4-diethyl-1,4-bis(naphthalen-1-ylmethyl)piperazine-1,4-diium dichloride is CC[N+]1(Cc2cccc3ccccc23)CC[N+](CC)(Cc2cccc3ccccc23)CC1.[Cl-].[Cl-].
What is the InChIKey of 1,4-diethyl-1,4-bis(naphthalen-1-ylmethyl)piperazine-1,4-diium dichloride?
The InChIKey is BFSDZDZMCANBLR-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H36N2.2ClH/c1-3-31(23-27-15-9-13-25-11-5-7-17-29(25)27)19-21-32(4-2,22-20-31)24-28-16-10-14-26-12-6-8-18-30(26)28;;/h5-18H,3-4,19-24H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1,4-diethyl-1,4-bis(naphthalen-1-ylmethyl)piperazine-1,4-diium dichloride?
1,4-diethyl-1,4-bis(naphthalen-1-ylmethyl)piperazine-1,4-diium dichloride has a molecular weight of 495.54 g/mol, XLogP of 0.39, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethyl-1,4-bis(naphthalen-1-ylmethyl)piperazine-1,4-diium dichloride is sourced from PubChem (CID 3053439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).