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

C45H84N4O — CID 134507540

IUPAC4-(4-methylpiperazin-1-yl)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]butanehydrazide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)CCCN1CCN(C)CC1
InChIInChI=1S/C45H84N4O/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)/b14-12-,15-13-,20-18-,21-19-
InChIKeyQMYTZWYEBXYCPO-QYCRHRGJSA-N
MW697.19 g/mol
LogP11.97
Rot. Bonds35

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

4-(4-methylpiperazin-1-yl)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]butanehydrazide (PubChem CID 134507540) has the molecular formula C45H84N4O and a molecular weight of 697.19 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]butanehydrazide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]butanehydrazide
PubChem CID134507540
Molecular FormulaC45H84N4O
Molecular Weight697.19 g/mol
Exact Mass696.66
IUPAC Name4-(4-methylpiperazin-1-yl)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]butanehydrazide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)CCCN1CCN(C)CC1
InChIInChI=1S/C45H84N4O/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)/b14-12-,15-13-,20-18-,21-19-
InChIKeyQMYTZWYEBXYCPO-QYCRHRGJSA-N
XLogP11.97
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.19
LogP ≤ 511.97
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?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]butanehydrazide (CID 134507540) is 4-(4-methylpiperazin-1-yl)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]butanehydrazide.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]butanehydrazide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]butanehydrazide is CCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)CCCN1CCN(C)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]butanehydrazide?
The InChIKey is QMYTZWYEBXYCPO-QYCRHRGJSA-N. The full InChI is InChI=1S/C45H84N4O/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)/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?
4-(4-methylpiperazin-1-yl)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]butanehydrazide has a molecular weight of 697.19 g/mol, XLogP of 11.97, 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 is sourced from PubChem (CID 134507540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).