(2E,4Z)-N'-[2-[4-[(3Z,5Z)-1-(4-chlorocyclohepta-1,3,5-trien-1-yl)-5-methylocta-3,5-dienyl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethyl]-N-[(Z)-5-methyliminopent-3-enyl]hexa-2,4-dienimidamide

C37H57ClN6 — CID 143397426

IUPAC(2E,4Z)-N'-[2-[4-[(3Z,5Z)-1-(4-chlorocyclohepta-1,3,5-trien-1-yl)-5-methylocta-3,5-dienyl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethyl]-N-[(Z)-5-methyliminopent-3-enyl]hexa-2,4-dienimidamide
SMILESC/C=C\C=C(C(=N\CCN1CCN(C(C/C=C\C(C)=C/CC)C2=CC=C(Cl)C=CC2)CC1)\NCC/C=C\C=N\C)/C(C)NC
InChIInChI=1S/C37H57ClN6/c1-7-9-19-35(32(4)40-6)37(41-24-12-10-11-23-39-5)42-25-26-43-27-29-44(30-28-43)36(20-13-16-31(3)15-8-2)33-17-14-18-34(38)22-21-33/h7,9-11,13-16,18-19,21-23,32,36,40H,8,12,17,20,24-30H2,1-6H3,(H,41,42)/b9-7-,11-10-,16-13-,31-15-,35-19+,39-23+
InChIKeyYJYCRCDCHGBXGF-PCZBIINWSA-N
MW621.36 g/mol
LogP7.03
Rot. Bonds17

About (2E,4Z)-N'-[2-[4-[(3Z,5Z)-1-(4-chlorocyclohepta-1,3,5-trien-1-yl)-5-methylocta-3,5-dienyl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethyl]-N-[(Z)-5-methyliminopent-3-enyl]hexa-2,4-dienimidamide

(2E,4Z)-N'-[2-[4-[(3Z,5Z)-1-(4-chlorocyclohepta-1,3,5-trien-1-yl)-5-methylocta-3,5-dienyl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethyl]-N-[(Z)-5-methyliminopent-3-enyl]hexa-2,4-dienimidamide (PubChem CID 143397426) has the molecular formula C37H57ClN6 and a molecular weight of 621.36 g/mol. Its IUPAC name is (2E,4Z)-N'-[2-[4-[(3Z,5Z)-1-(4-chlorocyclohepta-1,3,5-trien-1-yl)-5-methylocta-3,5-dienyl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethyl]-N-[(Z)-5-methyliminopent-3-enyl]hexa-2,4-dienimidamide.

Molecular Properties

Compound Name(2E,4Z)-N'-[2-[4-[(3Z,5Z)-1-(4-chlorocyclohepta-1,3,5-trien-1-yl)-5-methylocta-3,5-dienyl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethyl]-N-[(Z)-5-methyliminopent-3-enyl]hexa-2,4-dienimidamide
PubChem CID143397426
Molecular FormulaC37H57ClN6
Molecular Weight621.36 g/mol
Exact Mass620.43
IUPAC Name(2E,4Z)-N'-[2-[4-[(3Z,5Z)-1-(4-chlorocyclohepta-1,3,5-trien-1-yl)-5-methylocta-3,5-dienyl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethyl]-N-[(Z)-5-methyliminopent-3-enyl]hexa-2,4-dienimidamide
SMILESC/C=C\C=C(C(=N\CCN1CCN(C(C/C=C\C(C)=C/CC)C2=CC=C(Cl)C=CC2)CC1)\NCC/C=C\C=N\C)/C(C)NC
InChIInChI=1S/C37H57ClN6/c1-7-9-19-35(32(4)40-6)37(41-24-12-10-11-23-39-5)42-25-26-43-27-29-44(30-28-43)36(20-13-16-31(3)15-8-2)33-17-14-18-34(38)22-21-33/h7,9-11,13-16,18-19,21-23,32,36,40H,8,12,17,20,24-30H2,1-6H3,(H,41,42)/b9-7-,11-10-,16-13-,31-15-,35-19+,39-23+
InChIKeyYJYCRCDCHGBXGF-PCZBIINWSA-N
XLogP7.03
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.36
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4Z)-N'-[2-[4-[(3Z,5Z)-1-(4-chlorocyclohepta-1,3,5-trien-1-yl)-5-methylocta-3,5-dienyl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethyl]-N-[(Z)-5-methyliminopent-3-enyl]hexa-2,4-dienimidamide with MolForge

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Related Compounds

N,N-dimethyl-3-[[(5E)-4-methyl-5-[(Z)-pent-2-enylidene]-2-(piperazin-1-ylmethyl)-1,4-dihydropyrimidin-6-ylidene]amino]propan-1-amine;ethane
CID 143396961
(E)-N-[2-[4-[(3Z,5E,8Z,10E)-2,10-dichloro-5-ethylidenetrideca-1,3,8,10-tetraen-6-yl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethenyl]-N'-[3-(2-methylpiperidin-1-yl)propyl]but-2-enimidamide;ethane;(Z)-pent-2-ene
CID 143397330
(2E,4Z)-N'-[2-[4-[(3Z,5Z)-1-(4-chlorocyclohepta-1,3,5-trien-1-yl)-5-methylocta-3,5-dienyl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethyl]-N-[(Z)-5-methyliminopent-3-enyl]hexa-2,4-dienimidamide;ethane
CID 143397425
N,N-dimethyl-3-[[(5E)-4-methyl-5-[(Z)-pent-2-enylidene]-2-(piperazin-1-ylmethyl)-1,4-dihydropyrimidin-6-ylidene]amino]propan-1-amine
CID 143396962
(E)-N-[2-[4-[(3Z,8Z,10E)-2,10-dichloro-5-ethylidenetrideca-1,3,8,10-tetraen-6-yl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethenyl]-N'-[3-(2-methylpiperidin-1-yl)propyl]but-2-enimidamide
CID 143397331

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-N'-[2-[4-[(3Z,5Z)-1-(4-chlorocyclohepta-1,3,5-trien-1-yl)-5-methylocta-3,5-dienyl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethyl]-N-[(Z)-5-methyliminopent-3-enyl]hexa-2,4-dienimidamide?
The IUPAC name of (2E,4Z)-N'-[2-[4-[(3Z,5Z)-1-(4-chlorocyclohepta-1,3,5-trien-1-yl)-5-methylocta-3,5-dienyl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethyl]-N-[(Z)-5-methyliminopent-3-enyl]hexa-2,4-dienimidamide (CID 143397426) is (2E,4Z)-N'-[2-[4-[(3Z,5Z)-1-(4-chlorocyclohepta-1,3,5-trien-1-yl)-5-methylocta-3,5-dienyl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethyl]-N-[(Z)-5-methyliminopent-3-enyl]hexa-2,4-dienimidamide.
What is the SMILES notation for (2E,4Z)-N'-[2-[4-[(3Z,5Z)-1-(4-chlorocyclohepta-1,3,5-trien-1-yl)-5-methylocta-3,5-dienyl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethyl]-N-[(Z)-5-methyliminopent-3-enyl]hexa-2,4-dienimidamide?
The canonical SMILES for (2E,4Z)-N'-[2-[4-[(3Z,5Z)-1-(4-chlorocyclohepta-1,3,5-trien-1-yl)-5-methylocta-3,5-dienyl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethyl]-N-[(Z)-5-methyliminopent-3-enyl]hexa-2,4-dienimidamide is C/C=C\C=C(C(=N\CCN1CCN(C(C/C=C\C(C)=C/CC)C2=CC=C(Cl)C=CC2)CC1)\NCC/C=C\C=N\C)/C(C)NC.
What is the InChIKey of (2E,4Z)-N'-[2-[4-[(3Z,5Z)-1-(4-chlorocyclohepta-1,3,5-trien-1-yl)-5-methylocta-3,5-dienyl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethyl]-N-[(Z)-5-methyliminopent-3-enyl]hexa-2,4-dienimidamide?
The InChIKey is YJYCRCDCHGBXGF-PCZBIINWSA-N. The full InChI is InChI=1S/C37H57ClN6/c1-7-9-19-35(32(4)40-6)37(41-24-12-10-11-23-39-5)42-25-26-43-27-29-44(30-28-43)36(20-13-16-31(3)15-8-2)33-17-14-18-34(38)22-21-33/h7,9-11,13-16,18-19,21-23,32,36,40H,8,12,17,20,24-30H2,1-6H3,(H,41,42)/b9-7-,11-10-,16-13-,31-15-,35-19+,39-23+.
What are the key properties of (2E,4Z)-N'-[2-[4-[(3Z,5Z)-1-(4-chlorocyclohepta-1,3,5-trien-1-yl)-5-methylocta-3,5-dienyl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethyl]-N-[(Z)-5-methyliminopent-3-enyl]hexa-2,4-dienimidamide?
(2E,4Z)-N'-[2-[4-[(3Z,5Z)-1-(4-chlorocyclohepta-1,3,5-trien-1-yl)-5-methylocta-3,5-dienyl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethyl]-N-[(Z)-5-methyliminopent-3-enyl]hexa-2,4-dienimidamide has a molecular weight of 621.36 g/mol, XLogP of 7.03, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-N'-[2-[4-[(3Z,5Z)-1-(4-chlorocyclohepta-1,3,5-trien-1-yl)-5-methylocta-3,5-dienyl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethyl]-N-[(Z)-5-methyliminopent-3-enyl]hexa-2,4-dienimidamide is sourced from PubChem (CID 143397426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).