3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide

C13H29N7O5 — CID 59557658

IUPAC3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide
SMILESN/C(CCOCCN(CCOCC/C(N)=N\O)CC/C(N)=N/O)=N\O
InChIInChI=1S/C13H29N7O5/c14-11(17-21)1-4-20(5-9-24-7-2-12(15)18-22)6-10-25-8-3-13(16)19-23/h21-23H,1-10H2,(H2,14,17)(H2,15,18)(H2,16,19)
InChIKeyKPQRFMBLYUHZOT-UHFFFAOYSA-N
MW363.42 g/mol
LogP-1.27
Rot. Bonds15

About 3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide

3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide (PubChem CID 59557658) has the molecular formula C13H29N7O5 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide
PubChem CID59557658
Molecular FormulaC13H29N7O5
Molecular Weight363.42 g/mol
Exact Mass363.22
IUPAC Name3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide
SMILESN/C(CCOCCN(CCOCC/C(N)=N\O)CC/C(N)=N/O)=N\O
InChIInChI=1S/C13H29N7O5/c14-11(17-21)1-4-20(5-9-24-7-2-12(15)18-22)6-10-25-8-3-13(16)19-23/h21-23H,1-10H2,(H2,14,17)(H2,15,18)(H2,16,19)
InChIKeyKPQRFMBLYUHZOT-UHFFFAOYSA-N
XLogP-1.27
TPSA197.53 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.42
LogP ≤ 5-1.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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 3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide (CID 59557658) is 3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide is N/C(CCOCCN(CCOCC/C(N)=N\O)CC/C(N)=N/O)=N\O.
What is the InChIKey of 3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide?
The InChIKey is KPQRFMBLYUHZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N7O5/c14-11(17-21)1-4-20(5-9-24-7-2-12(15)18-22)6-10-25-8-3-13(16)19-23/h21-23H,1-10H2,(H2,14,17)(H2,15,18)(H2,16,19).
What are the key properties of 3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide?
3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide has a molecular weight of 363.42 g/mol, XLogP of -1.27, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 59557658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).