4-(dimethylaminodiazenyl)-3-octylbenzoic acid

C17H27N3O2 — CID 90674878

IUPAC4-(dimethylaminodiazenyl)-3-octylbenzoic acid
SMILESCCCCCCCCc1cc(C(=O)O)ccc1/N=N/N(C)C
InChIInChI=1S/C17H27N3O2/c1-4-5-6-7-8-9-10-14-13-15(17(21)22)11-12-16(14)18-19-20(2)3/h11-13H,4-10H2,1-3H3,(H,21,22)/b19-18+
InChIKeyRQWKWLNSKJEZPP-VHEBQXMUSA-N
MW305.42 g/mol
LogP4.85
Rot. Bonds10

About 4-(dimethylaminodiazenyl)-3-octylbenzoic acid

4-(dimethylaminodiazenyl)-3-octylbenzoic acid (PubChem CID 90674878) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-(dimethylaminodiazenyl)-3-octylbenzoic acid.

Molecular Properties

Compound Name4-(dimethylaminodiazenyl)-3-octylbenzoic acid
PubChem CID90674878
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name4-(dimethylaminodiazenyl)-3-octylbenzoic acid
SMILESCCCCCCCCc1cc(C(=O)O)ccc1/N=N/N(C)C
InChIInChI=1S/C17H27N3O2/c1-4-5-6-7-8-9-10-14-13-15(17(21)22)11-12-16(14)18-19-20(2)3/h11-13H,4-10H2,1-3H3,(H,21,22)/b19-18+
InChIKeyRQWKWLNSKJEZPP-VHEBQXMUSA-N
XLogP4.85
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(Dimethylamino)benzoic acid
CID 12092
4-Dimethylaminoazobenzene-4'-carboxylic acid
CID 22650
3-Methyl-4-nitrobenzoic acid
CID 18370
4-{[(Dimethylamino)sulfonyl]amino}benzoic acid
CID 653734
Benzoic acid, 4-(diethylamino)-
CID 79480
4-Phenylazobenzoic acid
CID 15276
3,3-Dimethyl-1-(4-carbethoxyphenyl)triazene
CID 30700
4-Amino-3-methylbenzoic acid
CID 75598
Benzoic acid, 4-[2-(4-aminophenyl)diazenyl]-
CID 81343
1-(4-Carboxyphenyl)-3,3-dimethyltriazene, potassium salt
CID 23663944
4-(3,3-Dimethyl-1-triazen-1-yl)benzoic acid
CID 23606
4-Amino-3,5-dimethylbenzoic acid
CID 236021

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylaminodiazenyl)-3-octylbenzoic acid?
The IUPAC name of 4-(dimethylaminodiazenyl)-3-octylbenzoic acid (CID 90674878) is 4-(dimethylaminodiazenyl)-3-octylbenzoic acid.
What is the SMILES notation for 4-(dimethylaminodiazenyl)-3-octylbenzoic acid?
The canonical SMILES for 4-(dimethylaminodiazenyl)-3-octylbenzoic acid is CCCCCCCCc1cc(C(=O)O)ccc1/N=N/N(C)C.
What is the InChIKey of 4-(dimethylaminodiazenyl)-3-octylbenzoic acid?
The InChIKey is RQWKWLNSKJEZPP-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-4-5-6-7-8-9-10-14-13-15(17(21)22)11-12-16(14)18-19-20(2)3/h11-13H,4-10H2,1-3H3,(H,21,22)/b19-18+.
What are the key properties of 4-(dimethylaminodiazenyl)-3-octylbenzoic acid?
4-(dimethylaminodiazenyl)-3-octylbenzoic acid has a molecular weight of 305.42 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylaminodiazenyl)-3-octylbenzoic acid is sourced from PubChem (CID 90674878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).