(4-octoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium

C23H32N2O3 — CID 177455412

IUPAC(4-octoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium
SMILESCCCCCCCCOc1ccc(/N=[N+](\[O-])c2ccc(OCCC)cc2)cc1
InChIInChI=1S/C23H32N2O3/c1-3-5-6-7-8-9-19-28-22-14-10-20(11-15-22)24-25(26)21-12-16-23(17-13-21)27-18-4-2/h10-17H,3-9,18-19H2,1-2H3/b25-24-
InChIKeyPVCKYWIGSCBGIN-IZHYLOQSSA-N
MW384.52 g/mol
LogP7.14
Rot. Bonds13

About (4-octoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium

(4-octoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium (PubChem CID 177455412) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is (4-octoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium.

Molecular Properties

Compound Name(4-octoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium
PubChem CID177455412
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name(4-octoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium
SMILESCCCCCCCCOc1ccc(/N=[N+](\[O-])c2ccc(OCCC)cc2)cc1
InChIInChI=1S/C23H32N2O3/c1-3-5-6-7-8-9-19-28-22-14-10-20(11-15-22)24-25(26)21-12-16-23(17-13-21)27-18-4-2/h10-17H,3-9,18-19H2,1-2H3/b25-24-
InChIKeyPVCKYWIGSCBGIN-IZHYLOQSSA-N
XLogP7.14
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 57.14
H-Bond Donors ≤ 50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4-heptoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium
CID 177449528
oxido-(4-tetradecoxyphenyl)-(4-tetradecoxyphenyl)iminoazanium
CID 177416222
[4-(2-methylbutyl)phenyl]-oxido-(4-pentoxyphenyl)iminoazanium
CID 71400436
(4-butylphenyl)-(4-ethoxyphenyl)imino-oxidoazanium
CID 21449610
1-nitro-4-octadecoxybenzene
CID 4258205
bis(4-heptoxyphenyl)diazene
CID 13087198
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
(4-butylphenyl)-[4-(2-methylbutoxy)phenyl]imino-oxidoazanium
CID 86056798
1,4-dipentoxybenzene
CID 18314717
CID 136836012
CID 136836012

Frequently Asked Questions

What is the IUPAC name of (4-octoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium?
The IUPAC name of (4-octoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium (CID 177455412) is (4-octoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium.
What is the SMILES notation for (4-octoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium?
The canonical SMILES for (4-octoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium is CCCCCCCCOc1ccc(/N=[N+](\[O-])c2ccc(OCCC)cc2)cc1.
What is the InChIKey of (4-octoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium?
The InChIKey is PVCKYWIGSCBGIN-IZHYLOQSSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-3-5-6-7-8-9-19-28-22-14-10-20(11-15-22)24-25(26)21-12-16-23(17-13-21)27-18-4-2/h10-17H,3-9,18-19H2,1-2H3/b25-24-.
What are the key properties of (4-octoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium?
(4-octoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium has a molecular weight of 384.52 g/mol, XLogP of 7.14, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium is sourced from PubChem (CID 177455412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).