4-carboxybutyl-[(3,5-ditert-butylphenyl)methyl]azanium chloride

C20H34ClNO2 — CID 10991894

IUPAC4-carboxybutyl-[(3,5-ditert-butylphenyl)methyl]azanium chloride
SMILESCC(C)(C)c1cc(C[NH2+]CCCCC(=O)O)cc(C(C)(C)C)c1.[Cl-]
InChIInChI=1S/C20H33NO2.ClH/c1-19(2,3)16-11-15(12-17(13-16)20(4,5)6)14-21-10-8-7-9-18(22)23;/h11-13,21H,7-10,14H2,1-6H3,(H,22,23);1H
InChIKeyMHNHPUHAGMKZGN-UHFFFAOYSA-N
MW355.95 g/mol
LogP0.60
Rot. Bonds7

About 4-carboxybutyl-[(3,5-ditert-butylphenyl)methyl]azanium chloride

4-carboxybutyl-[(3,5-ditert-butylphenyl)methyl]azanium chloride (PubChem CID 10991894) has the molecular formula C20H34ClNO2 and a molecular weight of 355.95 g/mol. Its IUPAC name is 4-carboxybutyl-[(3,5-ditert-butylphenyl)methyl]azanium chloride.

Molecular Properties

Compound Name4-carboxybutyl-[(3,5-ditert-butylphenyl)methyl]azanium chloride
PubChem CID10991894
Molecular FormulaC20H34ClNO2
Molecular Weight355.95 g/mol
Exact Mass355.23
IUPAC Name4-carboxybutyl-[(3,5-ditert-butylphenyl)methyl]azanium chloride
SMILESCC(C)(C)c1cc(C[NH2+]CCCCC(=O)O)cc(C(C)(C)C)c1.[Cl-]
InChIInChI=1S/C20H33NO2.ClH/c1-19(2,3)16-11-15(12-17(13-16)20(4,5)6)14-21-10-8-7-9-18(22)23;/h11-13,21H,7-10,14H2,1-6H3,(H,22,23);1H
InChIKeyMHNHPUHAGMKZGN-UHFFFAOYSA-N
XLogP0.60
TPSA53.91 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.95
LogP ≤ 50.60
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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Related Compounds

(3,5-ditert-butylphenyl)methyl-[3-[(3,5-ditert-butylphenyl)methylazaniumyl]propyl]azanium
CID 122366089
4-(3-tert-butyl-5-methylphenyl)butanoic acid
CID 56976485
(3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium
CID 102356996
butyl(5-carboxypentyl)azanium
CID 145146425
3-(3,5-ditert-butylphenyl)propanamide
CID 58456414
(3,5-ditert-butylphenyl)methyl hydrogen carbonate
CID 67161343
4-(4-tert-butyl-2-methylphenyl)butanoic acid
CID 82496433
2-(3-tert-butyl-5-methoxyphenyl)acetic acid
CID 21199158
5-(5-tert-butyl-2-methylanilino)pentanoic acid
CID 115218859
6,6-bis(sulfanyl)heptanoic acid
CID 91355522
18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid
CID 153384876
4-[(4-tert-butylphenyl)methylamino]butanoic acid
CID 16770044

Frequently Asked Questions

What is the IUPAC name of 4-carboxybutyl-[(3,5-ditert-butylphenyl)methyl]azanium chloride?
The IUPAC name of 4-carboxybutyl-[(3,5-ditert-butylphenyl)methyl]azanium chloride (CID 10991894) is 4-carboxybutyl-[(3,5-ditert-butylphenyl)methyl]azanium chloride.
What is the SMILES notation for 4-carboxybutyl-[(3,5-ditert-butylphenyl)methyl]azanium chloride?
The canonical SMILES for 4-carboxybutyl-[(3,5-ditert-butylphenyl)methyl]azanium chloride is CC(C)(C)c1cc(C[NH2+]CCCCC(=O)O)cc(C(C)(C)C)c1.[Cl-].
What is the InChIKey of 4-carboxybutyl-[(3,5-ditert-butylphenyl)methyl]azanium chloride?
The InChIKey is MHNHPUHAGMKZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2.ClH/c1-19(2,3)16-11-15(12-17(13-16)20(4,5)6)14-21-10-8-7-9-18(22)23;/h11-13,21H,7-10,14H2,1-6H3,(H,22,23);1H.
What are the key properties of 4-carboxybutyl-[(3,5-ditert-butylphenyl)methyl]azanium chloride?
4-carboxybutyl-[(3,5-ditert-butylphenyl)methyl]azanium chloride has a molecular weight of 355.95 g/mol, XLogP of 0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxybutyl-[(3,5-ditert-butylphenyl)methyl]azanium chloride is sourced from PubChem (CID 10991894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).