4-(4-methylpiperazin-1-yl)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]butanehydrazide;molecular hydrogen

C45H86N4O — CID 142347453

IUPAC4-(4-methylpiperazin-1-yl)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]butanehydrazide;molecular hydrogen
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)CCCN1CCN(C)CC1.[H][H]
InChIInChI=1S/C45H84N4O.H2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-49(46-45(50)37-36-38-48-43-41-47(3)42-44-48)40-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h12-15,18-21H,4-11,16-17,22-44H2,1-3H3,(H,46,50);1H/b14-12-,15-13-,20-18-,21-19-;
InChIKeyFVQNLUXDMRGACR-OAFBSIMQSA-N
MW699.21 g/mol
LogP12.22
Rot. Bonds35

About 4-(4-methylpiperazin-1-yl)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]butanehydrazide;molecular hydrogen

4-(4-methylpiperazin-1-yl)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]butanehydrazide;molecular hydrogen (PubChem CID 142347453) has the molecular formula C45H86N4O and a molecular weight of 699.21 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]butanehydrazide;molecular hydrogen.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]butanehydrazide;molecular hydrogen
PubChem CID142347453
Molecular FormulaC45H86N4O
Molecular Weight699.21 g/mol
Exact Mass698.68
IUPAC Name4-(4-methylpiperazin-1-yl)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]butanehydrazide;molecular hydrogen
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)CCCN1CCN(C)CC1.[H][H]
InChIInChI=1S/C45H84N4O.H2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-49(46-45(50)37-36-38-48-43-41-47(3)42-44-48)40-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h12-15,18-21H,4-11,16-17,22-44H2,1-3H3,(H,46,50);1H/b14-12-,15-13-,20-18-,21-19-;
InChIKeyFVQNLUXDMRGACR-OAFBSIMQSA-N
XLogP12.22
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.21
LogP ≤ 512.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 4-(4-methylpiperazin-1-yl)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]butanehydrazide;molecular hydrogen?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]butanehydrazide;molecular hydrogen (CID 142347453) is 4-(4-methylpiperazin-1-yl)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]butanehydrazide;molecular hydrogen.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]butanehydrazide;molecular hydrogen?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]butanehydrazide;molecular hydrogen is CCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)CCCN1CCN(C)CC1.[H][H].
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]butanehydrazide;molecular hydrogen?
The InChIKey is FVQNLUXDMRGACR-OAFBSIMQSA-N. The full InChI is InChI=1S/C45H84N4O.H2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-49(46-45(50)37-36-38-48-43-41-47(3)42-44-48)40-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h12-15,18-21H,4-11,16-17,22-44H2,1-3H3,(H,46,50);1H/b14-12-,15-13-,20-18-,21-19-;.
What are the key properties of 4-(4-methylpiperazin-1-yl)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]butanehydrazide;molecular hydrogen?
4-(4-methylpiperazin-1-yl)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]butanehydrazide;molecular hydrogen has a molecular weight of 699.21 g/mol, XLogP of 12.22, 35 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]butanehydrazide;molecular hydrogen is sourced from PubChem (CID 142347453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).