4-amino-N'-[3-[bis(8-oxooctyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C22H40N6O4 — CID 171538918

IUPAC4-amino-N'-[3-[bis(8-oxooctyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESNc1nonc1/C(=N/CCCN(CCCCCCCC=O)CCCCCCCC=O)NO
InChIInChI=1S/C22H40N6O4/c23-21-20(26-32-27-21)22(25-31)24-14-13-17-28(15-9-5-1-3-7-11-18-29)16-10-6-2-4-8-12-19-30/h18-19,31H,1-17H2,(H2,23,27)(H,24,25)
InChIKeyLBBALWCEHIURKY-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.15
Rot. Bonds21

About 4-amino-N'-[3-[bis(8-oxooctyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

4-amino-N'-[3-[bis(8-oxooctyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 171538918) has the molecular formula C22H40N6O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is 4-amino-N'-[3-[bis(8-oxooctyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-[3-[bis(8-oxooctyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID171538918
Molecular FormulaC22H40N6O4
Molecular Weight452.60 g/mol
Exact Mass452.31
IUPAC Name4-amino-N'-[3-[bis(8-oxooctyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESNc1nonc1/C(=N/CCCN(CCCCCCCC=O)CCCCCCCC=O)NO
InChIInChI=1S/C22H40N6O4/c23-21-20(26-32-27-21)22(25-31)24-14-13-17-28(15-9-5-1-3-7-11-18-29)16-10-6-2-4-8-12-19-30/h18-19,31H,1-17H2,(H2,23,27)(H,24,25)
InChIKeyLBBALWCEHIURKY-UHFFFAOYSA-N
XLogP3.15
TPSA146.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[C-acetyl-N-[3-[bis(8-oxooctyl)amino]propyl]carbonimidoyl]formamide
CID 176570858
2-[3-(dihexadecylamino)propyl]-1-methoxyguanidine;formic acid;nonanal
CID 170756762
10-[4-hydroxybutyl(10-oxodecyl)amino]decanal
CID 170733192
5-(didecylamino)pentanal
CID 162037939
[1-azanidylidene-3-[3-[bis(8-oxooctyl)amino]propylimino]-3-(hydroxyamino)-1-(methylamino)propan-2-ylidene]niobium;9-methoxyheptadecane;3-methoxyundecane
CID 171538961
9-[heptyl(4-hydroxybutyl)amino]nonanal
CID 170023056
8-[3-[[4-(methylamino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]propyl-(8-oxooctyl)amino]octanal
CID 170755119
4-amino-N'-(2,3-dihydro-1H-inden-2-yl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 155513720
pentadecanedial
CID 22887412
methyl 4-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]butanoate
CID 62686347
6-[methyl(phosphanyl)amino]hexanal
CID 146297565
2-(dihexylamino)ethyl 10-[2-nitrosoethyl(10-oxodecyl)amino]decanoate
CID 167224279

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[3-[bis(8-oxooctyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N'-[3-[bis(8-oxooctyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 171538918) is 4-amino-N'-[3-[bis(8-oxooctyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-[3-[bis(8-oxooctyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N'-[3-[bis(8-oxooctyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is Nc1nonc1/C(=N/CCCN(CCCCCCCC=O)CCCCCCCC=O)NO.
What is the InChIKey of 4-amino-N'-[3-[bis(8-oxooctyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is LBBALWCEHIURKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6O4/c23-21-20(26-32-27-21)22(25-31)24-14-13-17-28(15-9-5-1-3-7-11-18-29)16-10-6-2-4-8-12-19-30/h18-19,31H,1-17H2,(H2,23,27)(H,24,25).
What are the key properties of 4-amino-N'-[3-[bis(8-oxooctyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N'-[3-[bis(8-oxooctyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 452.60 g/mol, XLogP of 3.15, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[3-[bis(8-oxooctyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 171538918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).