2-(diaminomethylideneamino)ethyl-dihexadecyl-methylazanium chloride

C36H77ClN4 — CID 87122542

IUPAC2-(diaminomethylideneamino)ethyl-dihexadecyl-methylazanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCC)CCN=C(N)N.[Cl-]
InChIInChI=1S/C36H77N4.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-33-40(3,35-32-39-36(37)38)34-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h4-35H2,1-3H3,(H4,37,38,39);1H/q+1;/p-1
InChIKeyAZUVFJOTFHTUKN-UHFFFAOYSA-M
MW601.49 g/mol
LogP7.67
Rot. Bonds33

About 2-(diaminomethylideneamino)ethyl-dihexadecyl-methylazanium chloride

2-(diaminomethylideneamino)ethyl-dihexadecyl-methylazanium chloride (PubChem CID 87122542) has the molecular formula C36H77ClN4 and a molecular weight of 601.49 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)ethyl-dihexadecyl-methylazanium chloride.

Molecular Properties

Compound Name2-(diaminomethylideneamino)ethyl-dihexadecyl-methylazanium chloride
PubChem CID87122542
Molecular FormulaC36H77ClN4
Molecular Weight601.49 g/mol
Exact Mass600.58
IUPAC Name2-(diaminomethylideneamino)ethyl-dihexadecyl-methylazanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCC)CCN=C(N)N.[Cl-]
InChIInChI=1S/C36H77N4.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-33-40(3,35-32-39-36(37)38)34-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h4-35H2,1-3H3,(H4,37,38,39);1H/q+1;/p-1
InChIKeyAZUVFJOTFHTUKN-UHFFFAOYSA-M
XLogP7.67
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.49
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(diaminomethylideneamino)ethyl-methyl-di(tetradecyl)azanium
CID 11273820
methyl(trioctyl)azanium;chloride;hydrochloride
CID 172818491
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
decyl-heptyl-hexyl-methylazanium
CID 87904248
5-(diaminomethylideneamino)pentyl-diethyl-methylazanium;iodide;hydroiodide
CID 138397177
triheptyl(methyl)azanium hydroxide
CID 87534234
methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium
CID 19839253
methyl-tri(nonyl)azanium iodide
CID 88652767
butyl-dodecyl-methyl-octylazanium
CID 71382086
trihexyl(methyl)azanium iodide
CID 87252050
methyl(trioctyl)azanium;hydrochloride
CID 174428259

Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)ethyl-dihexadecyl-methylazanium chloride?
The IUPAC name of 2-(diaminomethylideneamino)ethyl-dihexadecyl-methylazanium chloride (CID 87122542) is 2-(diaminomethylideneamino)ethyl-dihexadecyl-methylazanium chloride.
What is the SMILES notation for 2-(diaminomethylideneamino)ethyl-dihexadecyl-methylazanium chloride?
The canonical SMILES for 2-(diaminomethylideneamino)ethyl-dihexadecyl-methylazanium chloride is CCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCC)CCN=C(N)N.[Cl-].
What is the InChIKey of 2-(diaminomethylideneamino)ethyl-dihexadecyl-methylazanium chloride?
The InChIKey is AZUVFJOTFHTUKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H77N4.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-33-40(3,35-32-39-36(37)38)34-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h4-35H2,1-3H3,(H4,37,38,39);1H/q+1;/p-1.
What are the key properties of 2-(diaminomethylideneamino)ethyl-dihexadecyl-methylazanium chloride?
2-(diaminomethylideneamino)ethyl-dihexadecyl-methylazanium chloride has a molecular weight of 601.49 g/mol, XLogP of 7.67, 33 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)ethyl-dihexadecyl-methylazanium chloride is sourced from PubChem (CID 87122542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).