acetic acid;6,6-dimethyl-2-N-[(4-methylphenyl)methyl]-4-N-nonyl-1,3,5-triazinane-2,4-diimine

C24H41N5O2 — CID 135931742

IUPACacetic acid;6,6-dimethyl-2-N-[(4-methylphenyl)methyl]-4-N-nonyl-1,3,5-triazinane-2,4-diimine
SMILESCC(=O)O.CCCCCCCCC/N=C1\N/C(=N\Cc2ccc(C)cc2)NC(C)(C)N1
InChIInChI=1S/C22H37N5.C2H4O2/c1-5-6-7-8-9-10-11-16-23-20-25-21(27-22(3,4)26-20)24-17-19-14-12-18(2)13-15-19;1-2(3)4/h12-15H,5-11,16-17H2,1-4H3,(H3,23,24,25,26,27);1H3,(H,3,4)
InChIKeyYDYQZHZWMUMUCA-UHFFFAOYSA-N
MW431.63 g/mol
LogP4.57
Rot. Bonds10

About acetic acid;6,6-dimethyl-2-N-[(4-methylphenyl)methyl]-4-N-nonyl-1,3,5-triazinane-2,4-diimine

acetic acid;6,6-dimethyl-2-N-[(4-methylphenyl)methyl]-4-N-nonyl-1,3,5-triazinane-2,4-diimine (PubChem CID 135931742) has the molecular formula C24H41N5O2 and a molecular weight of 431.63 g/mol. Its IUPAC name is acetic acid;6,6-dimethyl-2-N-[(4-methylphenyl)methyl]-4-N-nonyl-1,3,5-triazinane-2,4-diimine.

Molecular Properties

Compound Nameacetic acid;6,6-dimethyl-2-N-[(4-methylphenyl)methyl]-4-N-nonyl-1,3,5-triazinane-2,4-diimine
PubChem CID135931742
Molecular FormulaC24H41N5O2
Molecular Weight431.63 g/mol
Exact Mass431.33
IUPAC Nameacetic acid;6,6-dimethyl-2-N-[(4-methylphenyl)methyl]-4-N-nonyl-1,3,5-triazinane-2,4-diimine
SMILESCC(=O)O.CCCCCCCCC/N=C1\N/C(=N\Cc2ccc(C)cc2)NC(C)(C)N1
InChIInChI=1S/C22H37N5.C2H4O2/c1-5-6-7-8-9-10-11-16-23-20-25-21(27-22(3,4)26-20)24-17-19-14-12-18(2)13-15-19;1-2(3)4/h12-15H,5-11,16-17H2,1-4H3,(H3,23,24,25,26,27);1H3,(H,3,4)
InChIKeyYDYQZHZWMUMUCA-UHFFFAOYSA-N
XLogP4.57
TPSA98.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze acetic acid;6,6-dimethyl-2-N-[(4-methylphenyl)methyl]-4-N-nonyl-1,3,5-triazinane-2,4-diimine 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

1-(N'-benzylcarbamimidoyl)-2-nonylguanidine;2-N-benzyl-6,6-dimethyl-4-N-undecyl-1,3,5-triazinane-2,4-diimine;oxalic acid;dihydrochloride
CID 158840427
6,6-dimethyl-4-N-nonyl-2-N-(2-phenylethyl)-1,3,5-triazinane-2,4-diimine
CID 135931710
1-(4-methylphenyl)undecan-2-one
CID 63409898
hexanoic acid;1,4-xylene
CID 23205671
1-(4-methylphenyl)dodecan-3-one
CID 105086419
N-[(4-methylphenyl)methyl]heptanamide
CID 4159981
N-[(4-methylphenyl)methyl]hexadecanamide
CID 11111158
acetic acid;nonane
CID 174272180
acetic acid;decane
CID 172853582
10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
CID 91703763
1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate
CID 91703811
3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine
CID 154087421

Frequently Asked Questions

What is the IUPAC name of acetic acid;6,6-dimethyl-2-N-[(4-methylphenyl)methyl]-4-N-nonyl-1,3,5-triazinane-2,4-diimine?
The IUPAC name of acetic acid;6,6-dimethyl-2-N-[(4-methylphenyl)methyl]-4-N-nonyl-1,3,5-triazinane-2,4-diimine (CID 135931742) is acetic acid;6,6-dimethyl-2-N-[(4-methylphenyl)methyl]-4-N-nonyl-1,3,5-triazinane-2,4-diimine.
What is the SMILES notation for acetic acid;6,6-dimethyl-2-N-[(4-methylphenyl)methyl]-4-N-nonyl-1,3,5-triazinane-2,4-diimine?
The canonical SMILES for acetic acid;6,6-dimethyl-2-N-[(4-methylphenyl)methyl]-4-N-nonyl-1,3,5-triazinane-2,4-diimine is CC(=O)O.CCCCCCCCC/N=C1\N/C(=N\Cc2ccc(C)cc2)NC(C)(C)N1.
What is the InChIKey of acetic acid;6,6-dimethyl-2-N-[(4-methylphenyl)methyl]-4-N-nonyl-1,3,5-triazinane-2,4-diimine?
The InChIKey is YDYQZHZWMUMUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5.C2H4O2/c1-5-6-7-8-9-10-11-16-23-20-25-21(27-22(3,4)26-20)24-17-19-14-12-18(2)13-15-19;1-2(3)4/h12-15H,5-11,16-17H2,1-4H3,(H3,23,24,25,26,27);1H3,(H,3,4).
What are the key properties of acetic acid;6,6-dimethyl-2-N-[(4-methylphenyl)methyl]-4-N-nonyl-1,3,5-triazinane-2,4-diimine?
acetic acid;6,6-dimethyl-2-N-[(4-methylphenyl)methyl]-4-N-nonyl-1,3,5-triazinane-2,4-diimine has a molecular weight of 431.63 g/mol, XLogP of 4.57, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;6,6-dimethyl-2-N-[(4-methylphenyl)methyl]-4-N-nonyl-1,3,5-triazinane-2,4-diimine is sourced from PubChem (CID 135931742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).