N'-hydroxy-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]octanediamide;methanamine

C17H31N3O3 — CID 171642372

IUPACN'-hydroxy-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]octanediamide;methanamine
SMILESC/C=C\C=C/C(=C\C)NC(=O)CCCCCCC(=O)NO.CN
InChIInChI=1S/C16H26N2O3.CH5N/c1-3-5-8-11-14(4-2)17-15(19)12-9-6-7-10-13-16(20)18-21;1-2/h3-5,8,11,21H,6-7,9-10,12-13H2,1-2H3,(H,17,19)(H,18,20);2H2,1H3/b5-3-,11-8-,14-4+;
InChIKeyZBQZVCFNDJJIQM-VZTCBQDZSA-N
MW325.45 g/mol
LogP2.56
Rot. Bonds10

About N'-hydroxy-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]octanediamide;methanamine

N'-hydroxy-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]octanediamide;methanamine (PubChem CID 171642372) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is N'-hydroxy-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]octanediamide;methanamine.

Molecular Properties

Compound NameN'-hydroxy-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]octanediamide;methanamine
PubChem CID171642372
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC NameN'-hydroxy-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]octanediamide;methanamine
SMILESC/C=C\C=C/C(=C\C)NC(=O)CCCCCCC(=O)NO.CN
InChIInChI=1S/C16H26N2O3.CH5N/c1-3-5-8-11-14(4-2)17-15(19)12-9-6-7-10-13-16(20)18-21;1-2/h3-5,8,11,21H,6-7,9-10,12-13H2,1-2H3,(H,17,19)(H,18,20);2H2,1H3/b5-3-,11-8-,14-4+;
InChIKeyZBQZVCFNDJJIQM-VZTCBQDZSA-N
XLogP2.56
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]octanediamide;methanamine?
The IUPAC name of N'-hydroxy-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]octanediamide;methanamine (CID 171642372) is N'-hydroxy-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]octanediamide;methanamine.
What is the SMILES notation for N'-hydroxy-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]octanediamide;methanamine?
The canonical SMILES for N'-hydroxy-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]octanediamide;methanamine is C/C=C\C=C/C(=C\C)NC(=O)CCCCCCC(=O)NO.CN.
What is the InChIKey of N'-hydroxy-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]octanediamide;methanamine?
The InChIKey is ZBQZVCFNDJJIQM-VZTCBQDZSA-N. The full InChI is InChI=1S/C16H26N2O3.CH5N/c1-3-5-8-11-14(4-2)17-15(19)12-9-6-7-10-13-16(20)18-21;1-2/h3-5,8,11,21H,6-7,9-10,12-13H2,1-2H3,(H,17,19)(H,18,20);2H2,1H3/b5-3-,11-8-,14-4+;.
What are the key properties of N'-hydroxy-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]octanediamide;methanamine?
N'-hydroxy-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]octanediamide;methanamine has a molecular weight of 325.45 g/mol, XLogP of 2.56, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]octanediamide;methanamine is sourced from PubChem (CID 171642372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).