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

C22H30N2O3 — CID 177449528

IUPAC(4-heptoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium
SMILESCCCCCCCOc1ccc(/N=[N+](\[O-])c2ccc(OCCC)cc2)cc1
InChIInChI=1S/C22H30N2O3/c1-3-5-6-7-8-18-27-21-13-9-19(10-14-21)23-24(25)20-11-15-22(16-12-20)26-17-4-2/h9-16H,3-8,17-18H2,1-2H3/b24-23-
InChIKeyKTTZEXZZSUTQKH-VHXPQNKSSA-N
MW370.49 g/mol
LogP6.75
Rot. Bonds12

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

(4-heptoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium (PubChem CID 177449528) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is (4-heptoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium.

Molecular Properties

Compound Name(4-heptoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium
PubChem CID177449528
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name(4-heptoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium
SMILESCCCCCCCOc1ccc(/N=[N+](\[O-])c2ccc(OCCC)cc2)cc1
InChIInChI=1S/C22H30N2O3/c1-3-5-6-7-8-18-27-21-13-9-19(10-14-21)23-24(25)20-11-15-22(16-12-20)26-17-4-2/h9-16H,3-8,17-18H2,1-2H3/b24-23-
InChIKeyKTTZEXZZSUTQKH-VHXPQNKSSA-N
XLogP6.75
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 56.75
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-octoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium
CID 177455412
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-heptoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium?
The IUPAC name of (4-heptoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium (CID 177449528) is (4-heptoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium.
What is the SMILES notation for (4-heptoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium?
The canonical SMILES for (4-heptoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium is CCCCCCCOc1ccc(/N=[N+](\[O-])c2ccc(OCCC)cc2)cc1.
What is the InChIKey of (4-heptoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium?
The InChIKey is KTTZEXZZSUTQKH-VHXPQNKSSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-3-5-6-7-8-18-27-21-13-9-19(10-14-21)23-24(25)20-11-15-22(16-12-20)26-17-4-2/h9-16H,3-8,17-18H2,1-2H3/b24-23-.
What are the key properties of (4-heptoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium?
(4-heptoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium has a molecular weight of 370.49 g/mol, XLogP of 6.75, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium is sourced from PubChem (CID 177449528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).