N'-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[(3Z)-3-amino-3-hydroxyiminopropoxy]hexoxy]propanimidamide

C24H50N12O12 — CID 58186608

IUPACN'-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[(3Z)-3-amino-3-hydroxyiminopropoxy]hexoxy]propanimidamide
SMILESN/C(CCOC[C@H](OCC/C(N)=N/O)[C@@H](OCC/C(N)=N/O)[C@H](OCC/C(N)=N/O)[C@@H](COCC/C(N)=N/O)OCC/C(N)=N/O)=N\O
InChIInChI=1S/C24H50N12O12/c25-17(31-37)1-7-43-13-15(45-9-3-19(27)33-39)23(47-11-5-21(29)35-41)24(48-12-6-22(30)36-42)16(46-10-4-20(28)34-40)14-44-8-2-18(26)32-38/h15-16,23-24,37-42H,1-14H2,(H2,25,31)(H2,26,32)(H2,27,33)(H2,28,34)(H2,29,35)(H2,30,36)/t15-,16+,23-,24-/m1/s1
InChIKeyJPYZKWIUGWPJRO-XKFBCCIWSA-N
MW698.74 g/mol
LogP-2.62
Rot. Bonds29

About N'-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[(3Z)-3-amino-3-hydroxyiminopropoxy]hexoxy]propanimidamide

N'-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[(3Z)-3-amino-3-hydroxyiminopropoxy]hexoxy]propanimidamide (PubChem CID 58186608) has the molecular formula C24H50N12O12 and a molecular weight of 698.74 g/mol. Its IUPAC name is N'-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[(3Z)-3-amino-3-hydroxyiminopropoxy]hexoxy]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[(3Z)-3-amino-3-hydroxyiminopropoxy]hexoxy]propanimidamide
PubChem CID58186608
Molecular FormulaC24H50N12O12
Molecular Weight698.74 g/mol
Exact Mass698.37
IUPAC NameN'-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[(3Z)-3-amino-3-hydroxyiminopropoxy]hexoxy]propanimidamide
SMILESN/C(CCOC[C@H](OCC/C(N)=N/O)[C@@H](OCC/C(N)=N/O)[C@H](OCC/C(N)=N/O)[C@@H](COCC/C(N)=N/O)OCC/C(N)=N/O)=N\O
InChIInChI=1S/C24H50N12O12/c25-17(31-37)1-7-43-13-15(45-9-3-19(27)33-39)23(47-11-5-21(29)35-41)24(48-12-6-22(30)36-42)16(46-10-4-20(28)34-40)14-44-8-2-18(26)32-38/h15-16,23-24,37-42H,1-14H2,(H2,25,31)(H2,26,32)(H2,27,33)(H2,28,34)(H2,29,35)(H2,30,36)/t15-,16+,23-,24-/m1/s1
InChIKeyJPYZKWIUGWPJRO-XKFBCCIWSA-N
XLogP-2.62
TPSA407.04 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.74
LogP ≤ 5-2.62
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[(3Z)-3-amino-3-hydroxyiminopropoxy]hexoxy]propanimidamide?
The IUPAC name of N'-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[(3Z)-3-amino-3-hydroxyiminopropoxy]hexoxy]propanimidamide (CID 58186608) is N'-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[(3Z)-3-amino-3-hydroxyiminopropoxy]hexoxy]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[(3Z)-3-amino-3-hydroxyiminopropoxy]hexoxy]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[(3Z)-3-amino-3-hydroxyiminopropoxy]hexoxy]propanimidamide is N/C(CCOC[C@H](OCC/C(N)=N/O)[C@@H](OCC/C(N)=N/O)[C@H](OCC/C(N)=N/O)[C@@H](COCC/C(N)=N/O)OCC/C(N)=N/O)=N\O.
What is the InChIKey of N'-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[(3Z)-3-amino-3-hydroxyiminopropoxy]hexoxy]propanimidamide?
The InChIKey is JPYZKWIUGWPJRO-XKFBCCIWSA-N. The full InChI is InChI=1S/C24H50N12O12/c25-17(31-37)1-7-43-13-15(45-9-3-19(27)33-39)23(47-11-5-21(29)35-41)24(48-12-6-22(30)36-42)16(46-10-4-20(28)34-40)14-44-8-2-18(26)32-38/h15-16,23-24,37-42H,1-14H2,(H2,25,31)(H2,26,32)(H2,27,33)(H2,28,34)(H2,29,35)(H2,30,36)/t15-,16+,23-,24-/m1/s1.
What are the key properties of N'-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[(3Z)-3-amino-3-hydroxyiminopropoxy]hexoxy]propanimidamide?
N'-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[(3Z)-3-amino-3-hydroxyiminopropoxy]hexoxy]propanimidamide has a molecular weight of 698.74 g/mol, XLogP of -2.62, 29 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[(3Z)-3-amino-3-hydroxyiminopropoxy]hexoxy]propanimidamide is sourced from PubChem (CID 58186608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).