[3-carboxy-5-(dimethylazaniumyl)-3-naphthalen-1-ylpentyl]-dimethylazanium dichloride

C20H30Cl2N2O2 — CID 22895

IUPAC[3-carboxy-5-(dimethylazaniumyl)-3-naphthalen-1-ylpentyl]-dimethylazanium dichloride
SMILESC[NH+](C)CCC(CC[NH+](C)C)(C(=O)O)c1cccc2ccccc12.[Cl-].[Cl-]
InChIInChI=1S/C20H28N2O2.2ClH/c1-21(2)14-12-20(19(23)24,13-15-22(3)4)18-11-7-9-16-8-5-6-10-17(16)18;;/h5-11H,12-15H2,1-4H3,(H,23,24);2*1H
InChIKeySLBFYWBQDNKQFQ-UHFFFAOYSA-N
MW401.38 g/mol
LogP-5.76
Rot. Bonds8

About [3-carboxy-5-(dimethylazaniumyl)-3-naphthalen-1-ylpentyl]-dimethylazanium dichloride

[3-carboxy-5-(dimethylazaniumyl)-3-naphthalen-1-ylpentyl]-dimethylazanium dichloride (PubChem CID 22895) has the molecular formula C20H30Cl2N2O2 and a molecular weight of 401.38 g/mol. Its IUPAC name is [3-carboxy-5-(dimethylazaniumyl)-3-naphthalen-1-ylpentyl]-dimethylazanium dichloride.

Molecular Properties

Compound Name[3-carboxy-5-(dimethylazaniumyl)-3-naphthalen-1-ylpentyl]-dimethylazanium dichloride
PubChem CID22895
Molecular FormulaC20H30Cl2N2O2
Molecular Weight401.38 g/mol
Exact Mass400.17
IUPAC Name[3-carboxy-5-(dimethylazaniumyl)-3-naphthalen-1-ylpentyl]-dimethylazanium dichloride
SMILESC[NH+](C)CCC(CC[NH+](C)C)(C(=O)O)c1cccc2ccccc12.[Cl-].[Cl-]
InChIInChI=1S/C20H28N2O2.2ClH/c1-21(2)14-12-20(19(23)24,13-15-22(3)4)18-11-7-9-16-8-5-6-10-17(16)18;;/h5-11H,12-15H2,1-4H3,(H,23,24);2*1H
InChIKeySLBFYWBQDNKQFQ-UHFFFAOYSA-N
XLogP-5.76
TPSA46.18 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 5-5.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [3-carboxy-5-(dimethylazaniumyl)-3-naphthalen-1-ylpentyl]-dimethylazanium dichloride?
The IUPAC name of [3-carboxy-5-(dimethylazaniumyl)-3-naphthalen-1-ylpentyl]-dimethylazanium dichloride (CID 22895) is [3-carboxy-5-(dimethylazaniumyl)-3-naphthalen-1-ylpentyl]-dimethylazanium dichloride.
What is the SMILES notation for [3-carboxy-5-(dimethylazaniumyl)-3-naphthalen-1-ylpentyl]-dimethylazanium dichloride?
The canonical SMILES for [3-carboxy-5-(dimethylazaniumyl)-3-naphthalen-1-ylpentyl]-dimethylazanium dichloride is C[NH+](C)CCC(CC[NH+](C)C)(C(=O)O)c1cccc2ccccc12.[Cl-].[Cl-].
What is the InChIKey of [3-carboxy-5-(dimethylazaniumyl)-3-naphthalen-1-ylpentyl]-dimethylazanium dichloride?
The InChIKey is SLBFYWBQDNKQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2.2ClH/c1-21(2)14-12-20(19(23)24,13-15-22(3)4)18-11-7-9-16-8-5-6-10-17(16)18;;/h5-11H,12-15H2,1-4H3,(H,23,24);2*1H.
What are the key properties of [3-carboxy-5-(dimethylazaniumyl)-3-naphthalen-1-ylpentyl]-dimethylazanium dichloride?
[3-carboxy-5-(dimethylazaniumyl)-3-naphthalen-1-ylpentyl]-dimethylazanium dichloride has a molecular weight of 401.38 g/mol, XLogP of -5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-5-(dimethylazaniumyl)-3-naphthalen-1-ylpentyl]-dimethylazanium dichloride is sourced from PubChem (CID 22895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).