(5-carboxy-6-methyl-5-naphthalen-1-ylheptyl)-dimethylazanium chloride

C21H30ClNO2 — CID 23152

IUPAC(5-carboxy-6-methyl-5-naphthalen-1-ylheptyl)-dimethylazanium chloride
SMILESCC(C)C(CCCC[NH+](C)C)(C(=O)O)c1cccc2ccccc12.[Cl-]
InChIInChI=1S/C21H29NO2.ClH/c1-16(2)21(20(23)24,14-7-8-15-22(3)4)19-13-9-11-17-10-5-6-12-18(17)19;/h5-6,9-13,16H,7-8,14-15H2,1-4H3,(H,23,24);1H
InChIKeyQCCNMOSNNRDEKG-UHFFFAOYSA-N
MW363.93 g/mol
LogP0.14
Rot. Bonds8

About (5-carboxy-6-methyl-5-naphthalen-1-ylheptyl)-dimethylazanium chloride

(5-carboxy-6-methyl-5-naphthalen-1-ylheptyl)-dimethylazanium chloride (PubChem CID 23152) has the molecular formula C21H30ClNO2 and a molecular weight of 363.93 g/mol. Its IUPAC name is (5-carboxy-6-methyl-5-naphthalen-1-ylheptyl)-dimethylazanium chloride.

Molecular Properties

Compound Name(5-carboxy-6-methyl-5-naphthalen-1-ylheptyl)-dimethylazanium chloride
PubChem CID23152
Molecular FormulaC21H30ClNO2
Molecular Weight363.93 g/mol
Exact Mass363.20
IUPAC Name(5-carboxy-6-methyl-5-naphthalen-1-ylheptyl)-dimethylazanium chloride
SMILESCC(C)C(CCCC[NH+](C)C)(C(=O)O)c1cccc2ccccc12.[Cl-]
InChIInChI=1S/C21H29NO2.ClH/c1-16(2)21(20(23)24,14-7-8-15-22(3)4)19-13-9-11-17-10-5-6-12-18(17)19;/h5-6,9-13,16H,7-8,14-15H2,1-4H3,(H,23,24);1H
InChIKeyQCCNMOSNNRDEKG-UHFFFAOYSA-N
XLogP0.14
TPSA41.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.93
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-carboxy-6-methyl-5-naphthalen-1-ylheptyl)-dimethylazanium chloride?
The IUPAC name of (5-carboxy-6-methyl-5-naphthalen-1-ylheptyl)-dimethylazanium chloride (CID 23152) is (5-carboxy-6-methyl-5-naphthalen-1-ylheptyl)-dimethylazanium chloride.
What is the SMILES notation for (5-carboxy-6-methyl-5-naphthalen-1-ylheptyl)-dimethylazanium chloride?
The canonical SMILES for (5-carboxy-6-methyl-5-naphthalen-1-ylheptyl)-dimethylazanium chloride is CC(C)C(CCCC[NH+](C)C)(C(=O)O)c1cccc2ccccc12.[Cl-].
What is the InChIKey of (5-carboxy-6-methyl-5-naphthalen-1-ylheptyl)-dimethylazanium chloride?
The InChIKey is QCCNMOSNNRDEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2.ClH/c1-16(2)21(20(23)24,14-7-8-15-22(3)4)19-13-9-11-17-10-5-6-12-18(17)19;/h5-6,9-13,16H,7-8,14-15H2,1-4H3,(H,23,24);1H.
What are the key properties of (5-carboxy-6-methyl-5-naphthalen-1-ylheptyl)-dimethylazanium chloride?
(5-carboxy-6-methyl-5-naphthalen-1-ylheptyl)-dimethylazanium chloride has a molecular weight of 363.93 g/mol, XLogP of 0.14, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carboxy-6-methyl-5-naphthalen-1-ylheptyl)-dimethylazanium chloride is sourced from PubChem (CID 23152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).