[2,3-dichloro-6-heptoxy-4-(2,4,6-trimethylphenyl)phenyl]iminoazanium

C22H29Cl2N2O+ — CID 20729259

IUPAC[2,3-dichloro-6-heptoxy-4-(2,4,6-trimethylphenyl)phenyl]iminoazanium
SMILESCCCCCCCOc1cc(-c2c(C)cc(C)cc2C)c(Cl)c(Cl)c1N=[NH2+]
InChIInChI=1S/C22H28Cl2N2O/c1-5-6-7-8-9-10-27-18-13-17(20(23)21(24)22(18)26-25)19-15(3)11-14(2)12-16(19)4/h11-13,25H,5-10H2,1-4H3/p+1
InChIKeyLDRHHORGNZTWOK-UHFFFAOYSA-O
MW408.39 g/mol
LogP6.78
Rot. Bonds9

About [2,3-dichloro-6-heptoxy-4-(2,4,6-trimethylphenyl)phenyl]iminoazanium

[2,3-dichloro-6-heptoxy-4-(2,4,6-trimethylphenyl)phenyl]iminoazanium (PubChem CID 20729259) has the molecular formula C22H29Cl2N2O+ and a molecular weight of 408.39 g/mol. Its IUPAC name is [2,3-dichloro-6-heptoxy-4-(2,4,6-trimethylphenyl)phenyl]iminoazanium.

Molecular Properties

Compound Name[2,3-dichloro-6-heptoxy-4-(2,4,6-trimethylphenyl)phenyl]iminoazanium
PubChem CID20729259
Molecular FormulaC22H29Cl2N2O+
Molecular Weight408.39 g/mol
Exact Mass407.17
IUPAC Name[2,3-dichloro-6-heptoxy-4-(2,4,6-trimethylphenyl)phenyl]iminoazanium
SMILESCCCCCCCOc1cc(-c2c(C)cc(C)cc2C)c(Cl)c(Cl)c1N=[NH2+]
InChIInChI=1S/C22H28Cl2N2O/c1-5-6-7-8-9-10-27-18-13-17(20(23)21(24)22(18)26-25)19-15(3)11-14(2)12-16(19)4/h11-13,25H,5-10H2,1-4H3/p+1
InChIKeyLDRHHORGNZTWOK-UHFFFAOYSA-O
XLogP6.78
TPSA47.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.39
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 [2,3-dichloro-6-heptoxy-4-(2,4,6-trimethylphenyl)phenyl]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

[2,5-didecoxy-4-(4-methylphenyl)phenyl]iminoazanium
CID 20729269
1,4-bis[(E)-2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethenyl]-2,5-dihexoxybenzene
CID 101402314
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
ethane;2-hexoxy-1,3,5-trimethylbenzene
CID 143283157
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
[3,6-diheptoxy-2-methoxy-4-(4-methoxyphenyl)phenyl]iminoazanium
CID 20729291
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
1,2,3,4-tetrachloro-5-heptoxybenzene
CID 101293567
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
1,2,4-trichloro-5-undecoxybenzene
CID 518118
1,5-dihexoxy-2,3-dimethylbenzene
CID 23531654
[3,6-dibutoxy-4-(2-chloro-4-methoxyphenyl)-2-methoxyphenyl]iminoazanium
CID 20729289

Frequently Asked Questions

What is the IUPAC name of [2,3-dichloro-6-heptoxy-4-(2,4,6-trimethylphenyl)phenyl]iminoazanium?
The IUPAC name of [2,3-dichloro-6-heptoxy-4-(2,4,6-trimethylphenyl)phenyl]iminoazanium (CID 20729259) is [2,3-dichloro-6-heptoxy-4-(2,4,6-trimethylphenyl)phenyl]iminoazanium.
What is the SMILES notation for [2,3-dichloro-6-heptoxy-4-(2,4,6-trimethylphenyl)phenyl]iminoazanium?
The canonical SMILES for [2,3-dichloro-6-heptoxy-4-(2,4,6-trimethylphenyl)phenyl]iminoazanium is CCCCCCCOc1cc(-c2c(C)cc(C)cc2C)c(Cl)c(Cl)c1N=[NH2+].
What is the InChIKey of [2,3-dichloro-6-heptoxy-4-(2,4,6-trimethylphenyl)phenyl]iminoazanium?
The InChIKey is LDRHHORGNZTWOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28Cl2N2O/c1-5-6-7-8-9-10-27-18-13-17(20(23)21(24)22(18)26-25)19-15(3)11-14(2)12-16(19)4/h11-13,25H,5-10H2,1-4H3/p+1.
What are the key properties of [2,3-dichloro-6-heptoxy-4-(2,4,6-trimethylphenyl)phenyl]iminoazanium?
[2,3-dichloro-6-heptoxy-4-(2,4,6-trimethylphenyl)phenyl]iminoazanium has a molecular weight of 408.39 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dichloro-6-heptoxy-4-(2,4,6-trimethylphenyl)phenyl]iminoazanium is sourced from PubChem (CID 20729259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).