(3,4-dimethyl-5-octylphenyl)imino-[1-(3-ethyl-4-methyl-5-phenylphenyl)but-1-en-2-yl]-methylazanium

C36H49N2+ — CID 91512021

IUPAC(3,4-dimethyl-5-octylphenyl)imino-[1-(3-ethyl-4-methyl-5-phenylphenyl)but-1-en-2-yl]-methylazanium
SMILESCCCCCCCCc1cc(/N=[N+](\C)C(=Cc2cc(CC)c(C)c(-c3ccccc3)c2)CC)cc(C)c1C
InChIInChI=1S/C36H49N2/c1-8-11-12-13-14-16-21-33-26-34(22-27(4)28(33)5)37-38(7)35(10-3)24-30-23-31(9-2)29(6)36(25-30)32-19-17-15-18-20-32/h15,17-20,22-26H,8-14,16,21H2,1-7H3/q+1/b35-24?,38-37+
InChIKeyZTGFXWXGWHVSAA-CWAZNCQFSA-N
MW509.80 g/mol
LogP10.92
Rot. Bonds13

About (3,4-dimethyl-5-octylphenyl)imino-[1-(3-ethyl-4-methyl-5-phenylphenyl)but-1-en-2-yl]-methylazanium

(3,4-dimethyl-5-octylphenyl)imino-[1-(3-ethyl-4-methyl-5-phenylphenyl)but-1-en-2-yl]-methylazanium (PubChem CID 91512021) has the molecular formula C36H49N2+ and a molecular weight of 509.80 g/mol. Its IUPAC name is (3,4-dimethyl-5-octylphenyl)imino-[1-(3-ethyl-4-methyl-5-phenylphenyl)but-1-en-2-yl]-methylazanium.

Molecular Properties

Compound Name(3,4-dimethyl-5-octylphenyl)imino-[1-(3-ethyl-4-methyl-5-phenylphenyl)but-1-en-2-yl]-methylazanium
PubChem CID91512021
Molecular FormulaC36H49N2+
Molecular Weight509.80 g/mol
Exact Mass509.39
IUPAC Name(3,4-dimethyl-5-octylphenyl)imino-[1-(3-ethyl-4-methyl-5-phenylphenyl)but-1-en-2-yl]-methylazanium
SMILESCCCCCCCCc1cc(/N=[N+](\C)C(=Cc2cc(CC)c(C)c(-c3ccccc3)c2)CC)cc(C)c1C
InChIInChI=1S/C36H49N2/c1-8-11-12-13-14-16-21-33-26-34(22-27(4)28(33)5)37-38(7)35(10-3)24-30-23-31(9-2)29(6)36(25-30)32-19-17-15-18-20-32/h15,17-20,22-26H,8-14,16,21H2,1-7H3/q+1/b35-24?,38-37+
InChIKeyZTGFXWXGWHVSAA-CWAZNCQFSA-N
XLogP10.92
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.80
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4-butyl-3-ethyl-5-phenylphenyl)imino-[1-(3-hexyl-4,5-dimethylphenyl)but-1-en-2-yl]-methylazanium
CID 90717182
(3-butyl-5-methyl-4-octylphenyl)imino-methyl-[1-(4-methyl-3-octyl-5-phenylphenyl)prop-1-en-2-yl]azanium
CID 91802398
2-N-(3,4-dimethyl-5-octylphenyl)-3-N-(3-ethyl-4-methyl-5-phenylphenyl)pentane-2,3-diimine
CID 87818632
1-(3,4-dihexylphenyl)but-1-en-2-yl-ethyl-(3,4,5-triphenylphenyl)iminoazanium
CID 91114922
1-(3,4-dibutyl-5-phenylphenyl)but-1-en-2-yl-(3-hexyl-5-methyl-4-phenylphenyl)diazene
CID 87818651
1-(3-butyl-4,5-dihexylphenyl)but-1-en-2-yl-(3,4-dihexyl-5-phenylphenyl)diazene
CID 87818963
1-(3,4-dibutyl-5-ethylphenyl)prop-1-en-2-yl-(3,4-dibutyl-5-methylphenyl)imino-methylazanium
CID 90703603
2-N-(3,5-dibutyl-4-octylphenyl)-1-N-(4-methyl-3,5-diphenylphenyl)butane-1,2-diimine
CID 87964388
2-N-(3-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-1,2-diimine
CID 87964580
(3,5-dibutyl-4-methylphenyl)imino-[1-(3-hexyl-5-methylphenyl)prop-1-en-2-yl]-methylazanium
CID 91226310
2-(3-butyl-5-octyl-4-phenylphenyl)ethenyl-ethyl-(3-ethyl-5-octyl-4-phenylphenyl)iminoazanium
CID 87964252
1-N-(3-butyl-4,5-dihexylphenyl)-2-N-(3-butyl-4-octyl-5-phenylphenyl)butane-1,2-diimine
CID 87964233

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethyl-5-octylphenyl)imino-[1-(3-ethyl-4-methyl-5-phenylphenyl)but-1-en-2-yl]-methylazanium?
The IUPAC name of (3,4-dimethyl-5-octylphenyl)imino-[1-(3-ethyl-4-methyl-5-phenylphenyl)but-1-en-2-yl]-methylazanium (CID 91512021) is (3,4-dimethyl-5-octylphenyl)imino-[1-(3-ethyl-4-methyl-5-phenylphenyl)but-1-en-2-yl]-methylazanium.
What is the SMILES notation for (3,4-dimethyl-5-octylphenyl)imino-[1-(3-ethyl-4-methyl-5-phenylphenyl)but-1-en-2-yl]-methylazanium?
The canonical SMILES for (3,4-dimethyl-5-octylphenyl)imino-[1-(3-ethyl-4-methyl-5-phenylphenyl)but-1-en-2-yl]-methylazanium is CCCCCCCCc1cc(/N=[N+](\C)C(=Cc2cc(CC)c(C)c(-c3ccccc3)c2)CC)cc(C)c1C.
What is the InChIKey of (3,4-dimethyl-5-octylphenyl)imino-[1-(3-ethyl-4-methyl-5-phenylphenyl)but-1-en-2-yl]-methylazanium?
The InChIKey is ZTGFXWXGWHVSAA-CWAZNCQFSA-N. The full InChI is InChI=1S/C36H49N2/c1-8-11-12-13-14-16-21-33-26-34(22-27(4)28(33)5)37-38(7)35(10-3)24-30-23-31(9-2)29(6)36(25-30)32-19-17-15-18-20-32/h15,17-20,22-26H,8-14,16,21H2,1-7H3/q+1/b35-24?,38-37+.
What are the key properties of (3,4-dimethyl-5-octylphenyl)imino-[1-(3-ethyl-4-methyl-5-phenylphenyl)but-1-en-2-yl]-methylazanium?
(3,4-dimethyl-5-octylphenyl)imino-[1-(3-ethyl-4-methyl-5-phenylphenyl)but-1-en-2-yl]-methylazanium has a molecular weight of 509.80 g/mol, XLogP of 10.92, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethyl-5-octylphenyl)imino-[1-(3-ethyl-4-methyl-5-phenylphenyl)but-1-en-2-yl]-methylazanium is sourced from PubChem (CID 91512021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).