3-[3-(3-amino-3-hydroxyiminopropoxy)-2,2-bis[(3-amino-3-hydroxyiminopropoxy)methyl]propoxy]-N'-hydroxypropanimidamide

C17H36N8O8 — CID 76587956

IUPAC3-[3-(3-amino-3-hydroxyiminopropoxy)-2,2-bis[(3-amino-3-hydroxyiminopropoxy)methyl]propoxy]-N'-hydroxypropanimidamide
SMILESNC(CCOCC(COCCC(N)=NO)(COCCC(N)=NO)COCCC(N)=NO)=NO
InChIInChI=1S/C17H36N8O8/c18-13(22-26)1-5-30-9-17(10-31-6-2-14(19)23-27,11-32-7-3-15(20)24-28)12-33-8-4-16(21)25-29/h26-29H,1-12H2,(H2,18,22)(H2,19,23)(H2,20,24)(H2,21,25)
InChIKeyXIPJHSNIZGEBQA-UHFFFAOYSA-N
MW480.52 g/mol
LogP-1.41
Rot. Bonds20

About 3-[3-(3-amino-3-hydroxyiminopropoxy)-2,2-bis[(3-amino-3-hydroxyiminopropoxy)methyl]propoxy]-N'-hydroxypropanimidamide

3-[3-(3-amino-3-hydroxyiminopropoxy)-2,2-bis[(3-amino-3-hydroxyiminopropoxy)methyl]propoxy]-N'-hydroxypropanimidamide (PubChem CID 76587956) has the molecular formula C17H36N8O8 and a molecular weight of 480.52 g/mol. Its IUPAC name is 3-[3-(3-amino-3-hydroxyiminopropoxy)-2,2-bis[(3-amino-3-hydroxyiminopropoxy)methyl]propoxy]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[3-(3-amino-3-hydroxyiminopropoxy)-2,2-bis[(3-amino-3-hydroxyiminopropoxy)methyl]propoxy]-N'-hydroxypropanimidamide
PubChem CID76587956
Molecular FormulaC17H36N8O8
Molecular Weight480.52 g/mol
Exact Mass480.27
IUPAC Name3-[3-(3-amino-3-hydroxyiminopropoxy)-2,2-bis[(3-amino-3-hydroxyiminopropoxy)methyl]propoxy]-N'-hydroxypropanimidamide
SMILESNC(CCOCC(COCCC(N)=NO)(COCCC(N)=NO)COCCC(N)=NO)=NO
InChIInChI=1S/C17H36N8O8/c18-13(22-26)1-5-30-9-17(10-31-6-2-14(19)23-27,11-32-7-3-15(20)24-28)12-33-8-4-16(21)25-29/h26-29H,1-12H2,(H2,18,22)(H2,19,23)(H2,20,24)(H2,21,25)
InChIKeyXIPJHSNIZGEBQA-UHFFFAOYSA-N
XLogP-1.41
TPSA271.36 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500480.52
LogP ≤ 5-1.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethoxy]-N'-hydroxypropanimidamide
CID 59557674
3-[2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanimidamide
CID 143800276
3-heptoxy-N'-hydroxypropanimidamide
CID 43128360
N'-hydroxy-3-(trifluoromethoxy)propanimidamide
CID 77100260
N'-hydroxy-3-[(2-methylpropan-2-yl)oxy]propanimidamide
CID 74859890
N'-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[(3Z)-3-amino-3-hydroxyiminopropoxy]hexoxy]propanimidamide
CID 58186608
5-butoxy-N'-hydroxypentanimidamide
CID 109374755
N'-hydroxy-3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide
CID 54961975
N'-hydroxy-3-(2-thiophen-2-ylethoxy)propanimidamide
CID 109374870
N'-hydroxy-5-(3-methoxypropoxy)pentanimidamide
CID 109374764
3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide;3-[bis[2-(2-cyanoethoxy)ethyl]amino]propanenitrile
CID 172960201
N'-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanimidamide
CID 43128381

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-amino-3-hydroxyiminopropoxy)-2,2-bis[(3-amino-3-hydroxyiminopropoxy)methyl]propoxy]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[3-(3-amino-3-hydroxyiminopropoxy)-2,2-bis[(3-amino-3-hydroxyiminopropoxy)methyl]propoxy]-N'-hydroxypropanimidamide (CID 76587956) is 3-[3-(3-amino-3-hydroxyiminopropoxy)-2,2-bis[(3-amino-3-hydroxyiminopropoxy)methyl]propoxy]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[3-(3-amino-3-hydroxyiminopropoxy)-2,2-bis[(3-amino-3-hydroxyiminopropoxy)methyl]propoxy]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[3-(3-amino-3-hydroxyiminopropoxy)-2,2-bis[(3-amino-3-hydroxyiminopropoxy)methyl]propoxy]-N'-hydroxypropanimidamide is NC(CCOCC(COCCC(N)=NO)(COCCC(N)=NO)COCCC(N)=NO)=NO.
What is the InChIKey of 3-[3-(3-amino-3-hydroxyiminopropoxy)-2,2-bis[(3-amino-3-hydroxyiminopropoxy)methyl]propoxy]-N'-hydroxypropanimidamide?
The InChIKey is XIPJHSNIZGEBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N8O8/c18-13(22-26)1-5-30-9-17(10-31-6-2-14(19)23-27,11-32-7-3-15(20)24-28)12-33-8-4-16(21)25-29/h26-29H,1-12H2,(H2,18,22)(H2,19,23)(H2,20,24)(H2,21,25).
What are the key properties of 3-[3-(3-amino-3-hydroxyiminopropoxy)-2,2-bis[(3-amino-3-hydroxyiminopropoxy)methyl]propoxy]-N'-hydroxypropanimidamide?
3-[3-(3-amino-3-hydroxyiminopropoxy)-2,2-bis[(3-amino-3-hydroxyiminopropoxy)methyl]propoxy]-N'-hydroxypropanimidamide has a molecular weight of 480.52 g/mol, XLogP of -1.41, 20 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-amino-3-hydroxyiminopropoxy)-2,2-bis[(3-amino-3-hydroxyiminopropoxy)methyl]propoxy]-N'-hydroxypropanimidamide is sourced from PubChem (CID 76587956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).