(2R)-2-[4-(diaminomethylideneamino)butyl]-N-hexyl-4-oxohenicosanamide

C32H64N4O2 — CID 160806867

IUPAC(2R)-2-[4-(diaminomethylideneamino)butyl]-N-hexyl-4-oxohenicosanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)CC(CCCCN=C(N)N)C(=O)NCCCCCC
InChIInChI=1S/C32H64N4O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-25-30(37)28-29(24-21-23-27-36-32(33)34)31(38)35-26-22-8-6-4-2/h29H,3-28H2,1-2H3,(H,35,38)(H4,33,34,36)
InChIKeySDUPGGXNCJGHEC-UHFFFAOYSA-N
MW536.89 g/mol
LogP7.96
Rot. Bonds29

About (2R)-2-[4-(diaminomethylideneamino)butyl]-N-hexyl-4-oxohenicosanamide

(2R)-2-[4-(diaminomethylideneamino)butyl]-N-hexyl-4-oxohenicosanamide (PubChem CID 160806867) has the molecular formula C32H64N4O2 and a molecular weight of 536.89 g/mol. Its IUPAC name is (2R)-2-[4-(diaminomethylideneamino)butyl]-N-hexyl-4-oxohenicosanamide.

Molecular Properties

Compound Name(2R)-2-[4-(diaminomethylideneamino)butyl]-N-hexyl-4-oxohenicosanamide
PubChem CID160806867
Molecular FormulaC32H64N4O2
Molecular Weight536.89 g/mol
Exact Mass536.50
IUPAC Name(2R)-2-[4-(diaminomethylideneamino)butyl]-N-hexyl-4-oxohenicosanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)CC(CCCCN=C(N)N)C(=O)NCCCCCC
InChIInChI=1S/C32H64N4O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-25-30(37)28-29(24-21-23-27-36-32(33)34)31(38)35-26-22-8-6-4-2/h29H,3-28H2,1-2H3,(H,35,38)(H4,33,34,36)
InChIKeySDUPGGXNCJGHEC-UHFFFAOYSA-N
XLogP7.96
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.89
LogP ≤ 57.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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
hexadecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate;hydrochloride
CID 158737975
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide
CID 87306993
N-[5-(diaminomethylideneamino)pentyl]docosanamide
CID 135363931
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide;hydrochloride
CID 135364189
N-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride
CID 135364280
2-(6-oxohenicosyl)guanidine
CID 163454706
N-[10-[[10-[(10-acetyl-14-amino-8-oxotetradecyl)carbamoyl]-14-amino-8-oxotetradecyl]carbamoyl]-14-amino-8-oxotetradecyl]-2-(4-aminobutyl)-4-oxododecanamide;N-[14-amino-10-[[14-amino-10-[[14-amino-10-(methylcarbamoyl)-8-oxotetradecyl]carbamoyl]-8-oxotetradecyl]carbamoyl]-8-oxotetradecyl]-2-(4-aminobutyl)-4-oxopentadecanamide
CID 158476052
N-(8-aminooctyl)-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide
CID 159753811
N-[(2S)-5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364119
N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
CID 102585613
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide
CID 135363876

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(diaminomethylideneamino)butyl]-N-hexyl-4-oxohenicosanamide?
The IUPAC name of (2R)-2-[4-(diaminomethylideneamino)butyl]-N-hexyl-4-oxohenicosanamide (CID 160806867) is (2R)-2-[4-(diaminomethylideneamino)butyl]-N-hexyl-4-oxohenicosanamide.
What is the SMILES notation for (2R)-2-[4-(diaminomethylideneamino)butyl]-N-hexyl-4-oxohenicosanamide?
The canonical SMILES for (2R)-2-[4-(diaminomethylideneamino)butyl]-N-hexyl-4-oxohenicosanamide is CCCCCCCCCCCCCCCCCC(=O)CC(CCCCN=C(N)N)C(=O)NCCCCCC.
What is the InChIKey of (2R)-2-[4-(diaminomethylideneamino)butyl]-N-hexyl-4-oxohenicosanamide?
The InChIKey is SDUPGGXNCJGHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64N4O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-25-30(37)28-29(24-21-23-27-36-32(33)34)31(38)35-26-22-8-6-4-2/h29H,3-28H2,1-2H3,(H,35,38)(H4,33,34,36).
What are the key properties of (2R)-2-[4-(diaminomethylideneamino)butyl]-N-hexyl-4-oxohenicosanamide?
(2R)-2-[4-(diaminomethylideneamino)butyl]-N-hexyl-4-oxohenicosanamide has a molecular weight of 536.89 g/mol, XLogP of 7.96, 29 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(diaminomethylideneamino)butyl]-N-hexyl-4-oxohenicosanamide is sourced from PubChem (CID 160806867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).