hexadecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate;hydrochloride

C36H73ClN4O3 — CID 158737975

IUPAChexadecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate;hydrochloride
SMILESCCCCCCCCCCCCCCCCOC(=O)CC(CCCN=C(N)N)C(=O)NCCCCCCCCCCCC.Cl
InChIInChI=1S/C36H72N4O3.ClH/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-31-43-34(41)32-33(28-27-30-40-36(37)38)35(42)39-29-25-23-21-19-14-12-10-8-6-4-2;/h33H,3-32H2,1-2H3,(H,39,42)(H4,37,38,40);1H
InChIKeyUERHREWLQKDMBT-UHFFFAOYSA-N
MW645.46 g/mol
LogP9.53
Rot. Bonds33

About hexadecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate;hydrochloride

hexadecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate;hydrochloride (PubChem CID 158737975) has the molecular formula C36H73ClN4O3 and a molecular weight of 645.46 g/mol. Its IUPAC name is hexadecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate;hydrochloride.

Molecular Properties

Compound Namehexadecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate;hydrochloride
PubChem CID158737975
Molecular FormulaC36H73ClN4O3
Molecular Weight645.46 g/mol
Exact Mass644.54
IUPAC Namehexadecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate;hydrochloride
SMILESCCCCCCCCCCCCCCCCOC(=O)CC(CCCN=C(N)N)C(=O)NCCCCCCCCCCCC.Cl
InChIInChI=1S/C36H72N4O3.ClH/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-31-43-34(41)32-33(28-27-30-40-36(37)38)35(42)39-29-25-23-21-19-14-12-10-8-6-4-2;/h33H,3-32H2,1-2H3,(H,39,42)(H4,37,38,40);1H
InChIKeyUERHREWLQKDMBT-UHFFFAOYSA-N
XLogP9.53
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.46
LogP ≤ 59.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

dodecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate
CID 162209351
(2R)-2-[4-(diaminomethylideneamino)butyl]-N-hexyl-4-oxohenicosanamide
CID 160806867
tert-butyl (3S)-6-[[amino(nitramido)methylidene]amino]-3-(dodecylcarbamoyl)hexanoate
CID 159122046
(2S)-5-(diaminomethylideneamino)-N-dodecyl-2-(dodecylcarbamoylamino)pentanamide;hydrochloride
CID 135364136
5-(diaminomethylideneamino)-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide;hydrochloride
CID 135364199
[6-[[4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-propylheptanoate
CID 178056334
[6-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate
CID 178056342
[6-[[4-(diaminomethylideneamino)-1-oxo-1-[8-(2-propylheptanoyloxy)octylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate
CID 178056332
N-[5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride
CID 135364121
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135363823
(2S)-2-[carbamoyl(octadecyl)amino]-5-(diaminomethylideneamino)-N-dodecylpentanamide;hydrochloride
CID 135364251
N-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride
CID 135363774

Frequently Asked Questions

What is the IUPAC name of hexadecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate;hydrochloride?
The IUPAC name of hexadecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate;hydrochloride (CID 158737975) is hexadecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate;hydrochloride.
What is the SMILES notation for hexadecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate;hydrochloride?
The canonical SMILES for hexadecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate;hydrochloride is CCCCCCCCCCCCCCCCOC(=O)CC(CCCN=C(N)N)C(=O)NCCCCCCCCCCCC.Cl.
What is the InChIKey of hexadecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate;hydrochloride?
The InChIKey is UERHREWLQKDMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72N4O3.ClH/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-31-43-34(41)32-33(28-27-30-40-36(37)38)35(42)39-29-25-23-21-19-14-12-10-8-6-4-2;/h33H,3-32H2,1-2H3,(H,39,42)(H4,37,38,40);1H.
What are the key properties of hexadecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate;hydrochloride?
hexadecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate;hydrochloride has a molecular weight of 645.46 g/mol, XLogP of 9.53, 33 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate;hydrochloride is sourced from PubChem (CID 158737975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).