(3-butyl-5-methyl-4-octylphenyl)imino-methyl-[1-(4-methyl-3-octyl-5-phenylphenyl)prop-1-en-2-yl]azanium

C44H65N2+ — CID 91802398

IUPAC(3-butyl-5-methyl-4-octylphenyl)imino-methyl-[1-(4-methyl-3-octyl-5-phenylphenyl)prop-1-en-2-yl]azanium
SMILESCCCCCCCCc1cc(C=C(C)/[N+](C)=N/c2cc(C)c(CCCCCCCC)c(CCCC)c2)cc(-c2ccccc2)c1C
InChIInChI=1S/C44H65N2/c1-8-11-14-16-18-21-28-40-32-38(33-44(37(40)6)39-26-22-20-23-27-39)31-36(5)46(7)45-42-30-35(4)43(41(34-42)25-13-10-3)29-24-19-17-15-12-9-2/h20,22-23,26-27,30-34H,8-19,21,24-25,28-29H2,1-7H3/q+1/b36-31?,46-45+
InChIKeyGGXSIFLNYMLDQP-NJWUBITCSA-N
MW622.02 g/mol
LogP13.91
Rot. Bonds21

About (3-butyl-5-methyl-4-octylphenyl)imino-methyl-[1-(4-methyl-3-octyl-5-phenylphenyl)prop-1-en-2-yl]azanium

(3-butyl-5-methyl-4-octylphenyl)imino-methyl-[1-(4-methyl-3-octyl-5-phenylphenyl)prop-1-en-2-yl]azanium (PubChem CID 91802398) has the molecular formula C44H65N2+ and a molecular weight of 622.02 g/mol. Its IUPAC name is (3-butyl-5-methyl-4-octylphenyl)imino-methyl-[1-(4-methyl-3-octyl-5-phenylphenyl)prop-1-en-2-yl]azanium.

Molecular Properties

Compound Name(3-butyl-5-methyl-4-octylphenyl)imino-methyl-[1-(4-methyl-3-octyl-5-phenylphenyl)prop-1-en-2-yl]azanium
PubChem CID91802398
Molecular FormulaC44H65N2+
Molecular Weight622.02 g/mol
Exact Mass621.51
IUPAC Name(3-butyl-5-methyl-4-octylphenyl)imino-methyl-[1-(4-methyl-3-octyl-5-phenylphenyl)prop-1-en-2-yl]azanium
SMILESCCCCCCCCc1cc(C=C(C)/[N+](C)=N/c2cc(C)c(CCCCCCCC)c(CCCC)c2)cc(-c2ccccc2)c1C
InChIInChI=1S/C44H65N2/c1-8-11-14-16-18-21-28-40-32-38(33-44(37(40)6)39-26-22-20-23-27-39)31-36(5)46(7)45-42-30-35(4)43(41(34-42)25-13-10-3)29-24-19-17-15-12-9-2/h20,22-23,26-27,30-34H,8-19,21,24-25,28-29H2,1-7H3/q+1/b36-31?,46-45+
InChIKeyGGXSIFLNYMLDQP-NJWUBITCSA-N
XLogP13.91
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.02
LogP ≤ 513.91
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

(3,4-dimethyl-5-octylphenyl)imino-[1-(3-ethyl-4-methyl-5-phenylphenyl)but-1-en-2-yl]-methylazanium
CID 91512021
1-(3,4-dibutyl-5-ethylphenyl)prop-1-en-2-yl-(3,4-dibutyl-5-methylphenyl)imino-methylazanium
CID 90703603
(4-butyl-3-ethyl-5-phenylphenyl)imino-[1-(3-hexyl-4,5-dimethylphenyl)but-1-en-2-yl]-methylazanium
CID 90717182
(3,5-dibutyl-4-methylphenyl)imino-[1-(3-hexyl-5-methylphenyl)prop-1-en-2-yl]-methylazanium
CID 91226310
2-N-(3-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-1,2-diimine
CID 87964580
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
2-N-(3,5-dibutyl-4-octylphenyl)-1-N-(4-methyl-3,5-diphenylphenyl)butane-1,2-diimine
CID 87964388
2-N-(3,4-dimethyl-5-octylphenyl)-3-N-(3-ethyl-4-methyl-5-phenylphenyl)pentane-2,3-diimine
CID 87818632
(3-butyl-4,5-dioctylphenyl)-[2-(3,4-dibutyl-5-phenylphenyl)ethenyl]diazene
CID 87820850
1-N-(3-butyl-4,5-dihexylphenyl)-2-N-(3-butyl-4-octyl-5-phenylphenyl)butane-1,2-diimine
CID 87964233
1-(3,4-dihexylphenyl)but-1-en-2-yl-ethyl-(3,4,5-triphenylphenyl)iminoazanium
CID 91114922

Frequently Asked Questions

What is the IUPAC name of (3-butyl-5-methyl-4-octylphenyl)imino-methyl-[1-(4-methyl-3-octyl-5-phenylphenyl)prop-1-en-2-yl]azanium?
The IUPAC name of (3-butyl-5-methyl-4-octylphenyl)imino-methyl-[1-(4-methyl-3-octyl-5-phenylphenyl)prop-1-en-2-yl]azanium (CID 91802398) is (3-butyl-5-methyl-4-octylphenyl)imino-methyl-[1-(4-methyl-3-octyl-5-phenylphenyl)prop-1-en-2-yl]azanium.
What is the SMILES notation for (3-butyl-5-methyl-4-octylphenyl)imino-methyl-[1-(4-methyl-3-octyl-5-phenylphenyl)prop-1-en-2-yl]azanium?
The canonical SMILES for (3-butyl-5-methyl-4-octylphenyl)imino-methyl-[1-(4-methyl-3-octyl-5-phenylphenyl)prop-1-en-2-yl]azanium is CCCCCCCCc1cc(C=C(C)/[N+](C)=N/c2cc(C)c(CCCCCCCC)c(CCCC)c2)cc(-c2ccccc2)c1C.
What is the InChIKey of (3-butyl-5-methyl-4-octylphenyl)imino-methyl-[1-(4-methyl-3-octyl-5-phenylphenyl)prop-1-en-2-yl]azanium?
The InChIKey is GGXSIFLNYMLDQP-NJWUBITCSA-N. The full InChI is InChI=1S/C44H65N2/c1-8-11-14-16-18-21-28-40-32-38(33-44(37(40)6)39-26-22-20-23-27-39)31-36(5)46(7)45-42-30-35(4)43(41(34-42)25-13-10-3)29-24-19-17-15-12-9-2/h20,22-23,26-27,30-34H,8-19,21,24-25,28-29H2,1-7H3/q+1/b36-31?,46-45+.
What are the key properties of (3-butyl-5-methyl-4-octylphenyl)imino-methyl-[1-(4-methyl-3-octyl-5-phenylphenyl)prop-1-en-2-yl]azanium?
(3-butyl-5-methyl-4-octylphenyl)imino-methyl-[1-(4-methyl-3-octyl-5-phenylphenyl)prop-1-en-2-yl]azanium has a molecular weight of 622.02 g/mol, XLogP of 13.91, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-5-methyl-4-octylphenyl)imino-methyl-[1-(4-methyl-3-octyl-5-phenylphenyl)prop-1-en-2-yl]azanium is sourced from PubChem (CID 91802398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).