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

C39H67F2N5 — CID 143279909

IUPACacetylene;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
SMILESC#C.C=C(NC/C(C)=C/C=C(\C)F)C(C)/C=C(C)\C(=N\C)N1CCN(C2CCN(C/C(C)=C/C=CC(C)F)CC2)CC1.CC.CC
InChIInChI=1S/C33H53F2N5.2C2H6.C2H2/c1-25(12-13-30(6)35)23-37-31(7)27(3)22-28(4)33(36-8)40-20-18-39(19-21-40)32-14-16-38(17-15-32)24-26(2)10-9-11-29(5)34;3*1-2/h9-13,22,27,29,32,37H,7,14-21,23-24H2,1-6,8H3;2*1-2H3;1-2H/b11-9?,25-12+,26-10+,28-22-,30-13+,36-33-;;;
InChIKeyLBUBEBMPZNBAIE-SPWHNIDBSA-N
MW644.00 g/mol
LogP8.76
Rot. Bonds12

About 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

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 (PubChem CID 143279909) has the molecular formula C39H67F2N5 and a molecular weight of 644.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetylene;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
PubChem CID143279909
Molecular FormulaC39H67F2N5
Molecular Weight644.00 g/mol
Exact Mass643.54
IUPAC Nameacetylene;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
SMILESC#C.C=C(NC/C(C)=C/C=C(\C)F)C(C)/C=C(C)\C(=N\C)N1CCN(C2CCN(C/C(C)=C/C=CC(C)F)CC2)CC1.CC.CC
InChIInChI=1S/C33H53F2N5.2C2H6.C2H2/c1-25(12-13-30(6)35)23-37-31(7)27(3)22-28(4)33(36-8)40-20-18-39(19-21-40)32-14-16-38(17-15-32)24-26(2)10-9-11-29(5)34;3*1-2/h9-13,22,27,29,32,37H,7,14-21,23-24H2,1-6,8H3;2*1-2H3;1-2H/b11-9?,25-12+,26-10+,28-22-,30-13+,36-33-;;;
InChIKeyLBUBEBMPZNBAIE-SPWHNIDBSA-N
XLogP8.76
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.00
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

acetylene;butane;N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide;ethane
CID 178040177
(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
(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
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C.C=C(NC/C(C)=C/C=C(\C)F)C(C)/C=C(C)\C(=N\C)N1CCN(C2CCN(C/C(C)=C/C=CC(C)F)CC2)CC1.CC.CC.
What is the InChIKey of 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?
The InChIKey is LBUBEBMPZNBAIE-SPWHNIDBSA-N. The full InChI is InChI=1S/C33H53F2N5.2C2H6.C2H2/c1-25(12-13-30(6)35)23-37-31(7)27(3)22-28(4)33(36-8)40-20-18-39(19-21-40)32-14-16-38(17-15-32)24-26(2)10-9-11-29(5)34;3*1-2/h9-13,22,27,29,32,37H,7,14-21,23-24H2,1-6,8H3;2*1-2H3;1-2H/b11-9?,25-12+,26-10+,28-22-,30-13+,36-33-;;;.
What are the key properties of 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?
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 has a molecular weight of 644.00 g/mol, XLogP of 8.76, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143279909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).