[3,6-dibutoxy-4-(2-chloro-4-methoxyphenyl)-2-methoxyphenyl]iminoazanium

C22H30ClN2O4+ — CID 20729289

IUPAC[3,6-dibutoxy-4-(2-chloro-4-methoxyphenyl)-2-methoxyphenyl]iminoazanium
SMILESCCCCOc1cc(-c2ccc(OC)cc2Cl)c(OCCCC)c(OC)c1N=[NH2+]
InChIInChI=1S/C22H29ClN2O4/c1-5-7-11-28-19-14-17(16-10-9-15(26-3)13-18(16)23)21(29-12-8-6-2)22(27-4)20(19)25-24/h9-10,13-14,24H,5-8,11-12H2,1-4H3/p+1
InChIKeyBBYYZOFEHOOQCL-UHFFFAOYSA-O
MW421.95 g/mol
LogP5.22
Rot. Bonds12

About [3,6-dibutoxy-4-(2-chloro-4-methoxyphenyl)-2-methoxyphenyl]iminoazanium

[3,6-dibutoxy-4-(2-chloro-4-methoxyphenyl)-2-methoxyphenyl]iminoazanium (PubChem CID 20729289) has the molecular formula C22H30ClN2O4+ and a molecular weight of 421.95 g/mol. Its IUPAC name is [3,6-dibutoxy-4-(2-chloro-4-methoxyphenyl)-2-methoxyphenyl]iminoazanium.

Molecular Properties

Compound Name[3,6-dibutoxy-4-(2-chloro-4-methoxyphenyl)-2-methoxyphenyl]iminoazanium
PubChem CID20729289
Molecular FormulaC22H30ClN2O4+
Molecular Weight421.95 g/mol
Exact Mass421.19
IUPAC Name[3,6-dibutoxy-4-(2-chloro-4-methoxyphenyl)-2-methoxyphenyl]iminoazanium
SMILESCCCCOc1cc(-c2ccc(OC)cc2Cl)c(OCCCC)c(OC)c1N=[NH2+]
InChIInChI=1S/C22H29ClN2O4/c1-5-7-11-28-19-14-17(16-10-9-15(26-3)13-18(16)23)21(29-12-8-6-2)22(27-4)20(19)25-24/h9-10,13-14,24H,5-8,11-12H2,1-4H3/p+1
InChIKeyBBYYZOFEHOOQCL-UHFFFAOYSA-O
XLogP5.22
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.95
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze [3,6-dibutoxy-4-(2-chloro-4-methoxyphenyl)-2-methoxyphenyl]iminoazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,6-diheptoxy-2-methoxy-4-(4-methoxyphenyl)phenyl]iminoazanium
CID 20729291
[2-butoxy-4-(4-methoxy-2-methylphenyl)-5-methylphenyl]iminoazanium
CID 20729283
2-chloro-5-(2-chloro-4-methoxyphenyl)-4-methylpyrimidine
CID 170925653
[5-chloro-4-(4-methoxyphenyl)-2-octoxyphenyl]diazene
CID 20729312
1-(2-butoxy-5-methoxyphenyl)propane-1,2-dione
CID 156703603
(2,4-dibutoxyphenyl)iminoazanium
CID 59821708
2-butoxy-5-methoxybenzoic acid
CID 43213162
2-(2-chloro-4-methoxyphenoxy)ethanamine;hydrochloride
CID 171150550
(3-butoxy-5-chloro-4-methoxyphenyl)boronic acid
CID 56776645
1-(chloromethyl)-2-decoxy-4-methoxybenzene
CID 63534859
4-butoxy-3,5-dichlorophenol
CID 91234331
1,3,5-trichloro-2-(2-chloro-4-methoxyphenyl)benzene
CID 134628384

Frequently Asked Questions

What is the IUPAC name of [3,6-dibutoxy-4-(2-chloro-4-methoxyphenyl)-2-methoxyphenyl]iminoazanium?
The IUPAC name of [3,6-dibutoxy-4-(2-chloro-4-methoxyphenyl)-2-methoxyphenyl]iminoazanium (CID 20729289) is [3,6-dibutoxy-4-(2-chloro-4-methoxyphenyl)-2-methoxyphenyl]iminoazanium.
What is the SMILES notation for [3,6-dibutoxy-4-(2-chloro-4-methoxyphenyl)-2-methoxyphenyl]iminoazanium?
The canonical SMILES for [3,6-dibutoxy-4-(2-chloro-4-methoxyphenyl)-2-methoxyphenyl]iminoazanium is CCCCOc1cc(-c2ccc(OC)cc2Cl)c(OCCCC)c(OC)c1N=[NH2+].
What is the InChIKey of [3,6-dibutoxy-4-(2-chloro-4-methoxyphenyl)-2-methoxyphenyl]iminoazanium?
The InChIKey is BBYYZOFEHOOQCL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29ClN2O4/c1-5-7-11-28-19-14-17(16-10-9-15(26-3)13-18(16)23)21(29-12-8-6-2)22(27-4)20(19)25-24/h9-10,13-14,24H,5-8,11-12H2,1-4H3/p+1.
What are the key properties of [3,6-dibutoxy-4-(2-chloro-4-methoxyphenyl)-2-methoxyphenyl]iminoazanium?
[3,6-dibutoxy-4-(2-chloro-4-methoxyphenyl)-2-methoxyphenyl]iminoazanium has a molecular weight of 421.95 g/mol, XLogP of 5.22, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6-dibutoxy-4-(2-chloro-4-methoxyphenyl)-2-methoxyphenyl]iminoazanium is sourced from PubChem (CID 20729289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).