[4-carboxy-7-(diethylazaniumyl)-4-naphthalen-1-ylheptyl]-diethylazanium dichloride

C26H42Cl2N2O2 — CID 22897

IUPAC[4-carboxy-7-(diethylazaniumyl)-4-naphthalen-1-ylheptyl]-diethylazanium dichloride
SMILESCC[NH+](CC)CCCC(CCC[NH+](CC)CC)(C(=O)O)c1cccc2ccccc12.[Cl-].[Cl-]
InChIInChI=1S/C26H40N2O2.2ClH/c1-5-27(6-2)20-12-18-26(25(29)30,19-13-21-28(7-3)8-4)24-17-11-15-22-14-9-10-16-23(22)24;;/h9-11,14-17H,5-8,12-13,18-21H2,1-4H3,(H,29,30);2*1H
InChIKeyACGANTPTOLTZLM-UHFFFAOYSA-N
MW485.54 g/mol
LogP-3.42
Rot. Bonds14

About [4-carboxy-7-(diethylazaniumyl)-4-naphthalen-1-ylheptyl]-diethylazanium dichloride

[4-carboxy-7-(diethylazaniumyl)-4-naphthalen-1-ylheptyl]-diethylazanium dichloride (PubChem CID 22897) has the molecular formula C26H42Cl2N2O2 and a molecular weight of 485.54 g/mol. Its IUPAC name is [4-carboxy-7-(diethylazaniumyl)-4-naphthalen-1-ylheptyl]-diethylazanium dichloride.

Molecular Properties

Compound Name[4-carboxy-7-(diethylazaniumyl)-4-naphthalen-1-ylheptyl]-diethylazanium dichloride
PubChem CID22897
Molecular FormulaC26H42Cl2N2O2
Molecular Weight485.54 g/mol
Exact Mass484.26
IUPAC Name[4-carboxy-7-(diethylazaniumyl)-4-naphthalen-1-ylheptyl]-diethylazanium dichloride
SMILESCC[NH+](CC)CCCC(CCC[NH+](CC)CC)(C(=O)O)c1cccc2ccccc12.[Cl-].[Cl-]
InChIInChI=1S/C26H40N2O2.2ClH/c1-5-27(6-2)20-12-18-26(25(29)30,19-13-21-28(7-3)8-4)24-17-11-15-22-14-9-10-16-23(22)24;;/h9-11,14-17H,5-8,12-13,18-21H2,1-4H3,(H,29,30);2*1H
InChIKeyACGANTPTOLTZLM-UHFFFAOYSA-N
XLogP-3.42
TPSA46.18 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 5-3.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [4-carboxy-7-(diethylazaniumyl)-4-naphthalen-1-ylheptyl]-diethylazanium dichloride?
The IUPAC name of [4-carboxy-7-(diethylazaniumyl)-4-naphthalen-1-ylheptyl]-diethylazanium dichloride (CID 22897) is [4-carboxy-7-(diethylazaniumyl)-4-naphthalen-1-ylheptyl]-diethylazanium dichloride.
What is the SMILES notation for [4-carboxy-7-(diethylazaniumyl)-4-naphthalen-1-ylheptyl]-diethylazanium dichloride?
The canonical SMILES for [4-carboxy-7-(diethylazaniumyl)-4-naphthalen-1-ylheptyl]-diethylazanium dichloride is CC[NH+](CC)CCCC(CCC[NH+](CC)CC)(C(=O)O)c1cccc2ccccc12.[Cl-].[Cl-].
What is the InChIKey of [4-carboxy-7-(diethylazaniumyl)-4-naphthalen-1-ylheptyl]-diethylazanium dichloride?
The InChIKey is ACGANTPTOLTZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O2.2ClH/c1-5-27(6-2)20-12-18-26(25(29)30,19-13-21-28(7-3)8-4)24-17-11-15-22-14-9-10-16-23(22)24;;/h9-11,14-17H,5-8,12-13,18-21H2,1-4H3,(H,29,30);2*1H.
What are the key properties of [4-carboxy-7-(diethylazaniumyl)-4-naphthalen-1-ylheptyl]-diethylazanium dichloride?
[4-carboxy-7-(diethylazaniumyl)-4-naphthalen-1-ylheptyl]-diethylazanium dichloride has a molecular weight of 485.54 g/mol, XLogP of -3.42, 14 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-carboxy-7-(diethylazaniumyl)-4-naphthalen-1-ylheptyl]-diethylazanium dichloride is sourced from PubChem (CID 22897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).