(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

C44H76Cl2N6 — CID 143397330

IUPAC(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
SMILESC/C=C\CC.C=C(Cl)/C=C\C(=C/C)C(C/C=C\C(Cl)=C/CC)N1CCN(CCNC(=N/CCCN2CCCCC2C)/C(=C/C)C(=C)NC)CC1.CC
InChIInChI=1S/C37H60Cl2N6.C5H10.C2H6/c1-8-15-34(39)17-13-18-36(33(9-2)20-19-30(4)38)45-28-26-43(27-29-45)25-22-42-37(35(10-3)32(6)40-7)41-21-14-24-44-23-12-11-16-31(44)5;1-3-5-4-2;1-2/h9-10,13,15,17,19-20,31,36,40H,4,6,8,11-12,14,16,18,21-29H2,1-3,5,7H3,(H,41,42);3,5H,4H2,1-2H3;1-2H3/b17-13-,20-19-,33-9-,34-15+,35-10+;5-3-;
InChIKeyUPNWHPDIIPEQEY-SPYSOASVSA-N
MW760.04 g/mol
LogP10.64
Rot. Bonds19

About (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

(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 (PubChem CID 143397330) has the molecular formula C44H76Cl2N6 and a molecular weight of 760.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143397330
Molecular FormulaC44H76Cl2N6
Molecular Weight760.04 g/mol
Exact Mass758.55
IUPAC Name(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
SMILESC/C=C\CC.C=C(Cl)/C=C\C(=C/C)C(C/C=C\C(Cl)=C/CC)N1CCN(CCNC(=N/CCCN2CCCCC2C)/C(=C/C)C(=C)NC)CC1.CC
InChIInChI=1S/C37H60Cl2N6.C5H10.C2H6/c1-8-15-34(39)17-13-18-36(33(9-2)20-19-30(4)38)45-28-26-43(27-29-45)25-22-42-37(35(10-3)32(6)40-7)41-21-14-24-44-23-12-11-16-31(44)5;1-3-5-4-2;1-2/h9-10,13,15,17,19-20,31,36,40H,4,6,8,11-12,14,16,18,21-29H2,1-3,5,7H3,(H,41,42);3,5H,4H2,1-2H3;1-2H3/b17-13-,20-19-,33-9-,34-15+,35-10+;5-3-;
InChIKeyUPNWHPDIIPEQEY-SPYSOASVSA-N
XLogP10.64
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.04
LogP ≤ 510.64
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(4Z)-6-[4-[1-[(2E)-6-fluoro-2-methylhepta-2,4-dienyl]piperidin-4-yl]piperazin-1-yl]-N-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]-3,5-dimethyl-6-methyliminohexa-1,4-dien-2-amine
CID 143279910
acetylene;ethane;(4Z)-6-[4-[1-[(2E)-6-fluoro-2-methylhepta-2,4-dienyl]piperidin-4-yl]piperazin-1-yl]-N-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]-3,5-dimethyl-6-methyliminohexa-1,4-dien-2-amine
CID 143279909
(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
(5E)-5-[(Z)-but-2-enylidene]-2-[[4-[(2Z,4E,7Z,9E)-1,9-dichloro-4-ethylideneundeca-2,7,9-trien-5-yl]piperazin-1-yl]methyl]-6-methylidene-N-(4-piperidin-1-ylbutyl)pyrimidin-4-amine;ethane
CID 143397429
(5Z)-5-[(E)-1-chloroprop-1-enyl]-N-[1-[(4Z)-4-(2-chloroprop-2-enylidene)-5-methylimino-1H-pyrrol-2-yl]ethenyl]-2-(4-ethylpiperidin-1-yl)octa-1,5-dien-3-amine
CID 169904750
(4E)-4-[amino(chloro)methylidene]-6-methyl-N'-(1-methylpiperidin-3-yl)-1H-pyridine-3-carboximidamide
CID 170279247
(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
(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
(5E)-5-[(Z)-but-2-enylidene]-2-[[4-[(2Z,4E,7Z,9E)-1,9-dichloro-4-ethylideneundeca-2,7,9-trien-5-yl]piperazin-1-yl]methyl]-6-methylidene-N-(4-piperidin-1-ylbutyl)pyrimidin-4-amine
CID 143397430

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C\CC.C=C(Cl)/C=C\C(=C/C)C(C/C=C\C(Cl)=C/CC)N1CCN(CCNC(=N/CCCN2CCCCC2C)/C(=C/C)C(=C)NC)CC1.CC.
What is the InChIKey of (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?
The InChIKey is UPNWHPDIIPEQEY-SPYSOASVSA-N. The full InChI is InChI=1S/C37H60Cl2N6.C5H10.C2H6/c1-8-15-34(39)17-13-18-36(33(9-2)20-19-30(4)38)45-28-26-43(27-29-45)25-22-42-37(35(10-3)32(6)40-7)41-21-14-24-44-23-12-11-16-31(44)5;1-3-5-4-2;1-2/h9-10,13,15,17,19-20,31,36,40H,4,6,8,11-12,14,16,18,21-29H2,1-3,5,7H3,(H,41,42);3,5H,4H2,1-2H3;1-2H3/b17-13-,20-19-,33-9-,34-15+,35-10+;5-3-;.
What are the key properties of (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?
(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 has a molecular weight of 760.04 g/mol, XLogP of 10.64, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143397330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).