[4-[[4-(octadecylamino)phenyl]diazenyl]phenyl]arsonic acid

C30H48AsN3O3 — CID 3027213

IUPAC[4-[[4-(octadecylamino)phenyl]diazenyl]phenyl]arsonic acid
SMILESCCCCCCCCCCCCCCCCCCNc1ccc(/N=N/c2ccc([As](=O)(O)O)cc2)cc1
InChIInChI=1S/C30H48AsN3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-32-28-22-24-30(25-23-28)34-33-29-20-18-27(19-21-29)31(35,36)37/h18-25,32H,2-17,26H2,1H3,(H2,35,36,37)/b34-33+
InChIKeyPAMJCCGIIUELFL-JEIPZWNWSA-N
MW573.65 g/mol
LogP8.34
Rot. Bonds21

About [4-[[4-(octadecylamino)phenyl]diazenyl]phenyl]arsonic acid

[4-[[4-(octadecylamino)phenyl]diazenyl]phenyl]arsonic acid (PubChem CID 3027213) has the molecular formula C30H48AsN3O3 and a molecular weight of 573.65 g/mol. Its IUPAC name is [4-[[4-(octadecylamino)phenyl]diazenyl]phenyl]arsonic acid.

Molecular Properties

Compound Name[4-[[4-(octadecylamino)phenyl]diazenyl]phenyl]arsonic acid
PubChem CID3027213
Molecular FormulaC30H48AsN3O3
Molecular Weight573.65 g/mol
Exact Mass573.29
IUPAC Name[4-[[4-(octadecylamino)phenyl]diazenyl]phenyl]arsonic acid
SMILESCCCCCCCCCCCCCCCCCCNc1ccc(/N=N/c2ccc([As](=O)(O)O)cc2)cc1
InChIInChI=1S/C30H48AsN3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-32-28-22-24-30(25-23-28)34-33-29-20-18-27(19-21-29)31(35,36)37/h18-25,32H,2-17,26H2,1H3,(H2,35,36,37)/b34-33+
InChIKeyPAMJCCGIIUELFL-JEIPZWNWSA-N
XLogP8.34
TPSA94.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.65
LogP ≤ 58.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-octadecyl-4-phenyldiazenylaniline
CID 15787928
4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid
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4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid
CID 3321705
4-[[4-(octadecylamino)phenyl]diazenyl]benzenesulfonamide
CID 71335414
4-[[4-(tetradecylamino)phenyl]diazenyl]benzonitrile
CID 5051990
4-[(3,4-dinitrophenyl)diazenyl]-N-docosylaniline
CID 88517615
4-(pentylamino)benzoate
CID 53422656
4-fluoro-N-heptylaniline
CID 43129312
4-methyl-N-octylaniline
CID 11816856
N-ethyl-4-(hexylamino)benzamide
CID 43728484
N-decyl-4-(trifluoromethyl)aniline
CID 63488784
4-(nonadecylamino)benzaldehyde
CID 20556317

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(octadecylamino)phenyl]diazenyl]phenyl]arsonic acid?
The IUPAC name of [4-[[4-(octadecylamino)phenyl]diazenyl]phenyl]arsonic acid (CID 3027213) is [4-[[4-(octadecylamino)phenyl]diazenyl]phenyl]arsonic acid.
What is the SMILES notation for [4-[[4-(octadecylamino)phenyl]diazenyl]phenyl]arsonic acid?
The canonical SMILES for [4-[[4-(octadecylamino)phenyl]diazenyl]phenyl]arsonic acid is CCCCCCCCCCCCCCCCCCNc1ccc(/N=N/c2ccc([As](=O)(O)O)cc2)cc1.
What is the InChIKey of [4-[[4-(octadecylamino)phenyl]diazenyl]phenyl]arsonic acid?
The InChIKey is PAMJCCGIIUELFL-JEIPZWNWSA-N. The full InChI is InChI=1S/C30H48AsN3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-32-28-22-24-30(25-23-28)34-33-29-20-18-27(19-21-29)31(35,36)37/h18-25,32H,2-17,26H2,1H3,(H2,35,36,37)/b34-33+.
What are the key properties of [4-[[4-(octadecylamino)phenyl]diazenyl]phenyl]arsonic acid?
[4-[[4-(octadecylamino)phenyl]diazenyl]phenyl]arsonic acid has a molecular weight of 573.65 g/mol, XLogP of 8.34, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(octadecylamino)phenyl]diazenyl]phenyl]arsonic acid is sourced from PubChem (CID 3027213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).