6-(diaminomethylideneamino)hexyl benzenecarboperoxoate

C14H21N3O3 — CID 175453044

IUPAC6-(diaminomethylideneamino)hexyl benzenecarboperoxoate
SMILESNC(N)=NCCCCCCOOC(=O)c1ccccc1
InChIInChI=1S/C14H21N3O3/c15-14(16)17-10-6-1-2-7-11-19-20-13(18)12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2,(H4,15,16,17)
InChIKeyUEGDINGCFQQUGX-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.61
Rot. Bonds9

About 6-(diaminomethylideneamino)hexyl benzenecarboperoxoate

6-(diaminomethylideneamino)hexyl benzenecarboperoxoate (PubChem CID 175453044) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 6-(diaminomethylideneamino)hexyl benzenecarboperoxoate.

Molecular Properties

Compound Name6-(diaminomethylideneamino)hexyl benzenecarboperoxoate
PubChem CID175453044
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name6-(diaminomethylideneamino)hexyl benzenecarboperoxoate
SMILESNC(N)=NCCCCCCOOC(=O)c1ccccc1
InChIInChI=1S/C14H21N3O3/c15-14(16)17-10-6-1-2-7-11-19-20-13(18)12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2,(H4,15,16,17)
InChIKeyUEGDINGCFQQUGX-UHFFFAOYSA-N
XLogP1.61
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

cerium;pentyl benzenecarboperoxoate
CID 159802548
N-[5-(diaminomethylideneamino)pentyl]benzamide
CID 21298945
benzenecarboperoxoic acid;butyl benzenecarboperoxoate
CID 87774201
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
benzyl 6-(diaminomethylideneamino)hexanoate
CID 139715131
benzoyl benzenecarboperoxoate;hexyl 2-ethylhexaneperoxoate
CID 159658456
3-(diaminomethylideneamino)propyl 4-(diaminomethylideneamino)benzoate
CID 155524176
bis(8-hydroxyoctyl) benzene-1,2-dicarboperoxoate
CID 175411464
12-chlorododecyl benzoate
CID 89400525
hexyl benzoate
CID 23235
ethane;2-(6-oxo-7-phenylheptyl)guanidine
CID 142891810
CID 19766641
CID 19766641

Frequently Asked Questions

What is the IUPAC name of 6-(diaminomethylideneamino)hexyl benzenecarboperoxoate?
The IUPAC name of 6-(diaminomethylideneamino)hexyl benzenecarboperoxoate (CID 175453044) is 6-(diaminomethylideneamino)hexyl benzenecarboperoxoate.
What is the SMILES notation for 6-(diaminomethylideneamino)hexyl benzenecarboperoxoate?
The canonical SMILES for 6-(diaminomethylideneamino)hexyl benzenecarboperoxoate is NC(N)=NCCCCCCOOC(=O)c1ccccc1.
What is the InChIKey of 6-(diaminomethylideneamino)hexyl benzenecarboperoxoate?
The InChIKey is UEGDINGCFQQUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c15-14(16)17-10-6-1-2-7-11-19-20-13(18)12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2,(H4,15,16,17).
What are the key properties of 6-(diaminomethylideneamino)hexyl benzenecarboperoxoate?
6-(diaminomethylideneamino)hexyl benzenecarboperoxoate has a molecular weight of 279.34 g/mol, XLogP of 1.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(diaminomethylideneamino)hexyl benzenecarboperoxoate is sourced from PubChem (CID 175453044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).