2-cyclohexa-1,3-dien-1-yl-N-ethenyl-N-[[5-[(E)-3-[(E)-1-[[(Z)-hex-4-en-3-ylidene]amino]-4-methylpent-2-en-2-yl]iminopent-1-enyl]cyclohepta-1,4,6-trien-1-yl]methyl]prop-2-enimidamide

C36H48N4 — CID 166922537

IUPAC2-cyclohexa-1,3-dien-1-yl-N-ethenyl-N-[[5-[(E)-3-[(E)-1-[[(Z)-hex-4-en-3-ylidene]amino]-4-methylpent-2-en-2-yl]iminopent-1-enyl]cyclohepta-1,4,6-trien-1-yl]methyl]prop-2-enimidamide
SMILES[H]/N=C(/C(=C)C1=CC=CCC1)N(C=C)CC1=CCC=C(/C=C/C(CC)=N/C(=C/C(C)C)C/N=C(/C=C\C)CC)C=C1
InChIInChI=1S/C36H48N4/c1-8-16-33(9-2)38-26-35(25-28(5)6)39-34(10-3)24-23-30-17-15-18-31(22-21-30)27-40(11-4)36(37)29(7)32-19-13-12-14-20-32/h8,11-13,16-19,21-25,28,37H,4,7,9-10,14-15,20,26-27H2,1-3,5-6H3/b16-8-,24-23+,35-25+,37-36-,38-33+,39-34+
InChIKeyONDBPMYYPAEWJI-CGSKAISGSA-N
MW536.81 g/mol
LogP9.43
Rot. Bonds14

About 2-cyclohexa-1,3-dien-1-yl-N-ethenyl-N-[[5-[(E)-3-[(E)-1-[[(Z)-hex-4-en-3-ylidene]amino]-4-methylpent-2-en-2-yl]iminopent-1-enyl]cyclohepta-1,4,6-trien-1-yl]methyl]prop-2-enimidamide

2-cyclohexa-1,3-dien-1-yl-N-ethenyl-N-[[5-[(E)-3-[(E)-1-[[(Z)-hex-4-en-3-ylidene]amino]-4-methylpent-2-en-2-yl]iminopent-1-enyl]cyclohepta-1,4,6-trien-1-yl]methyl]prop-2-enimidamide (PubChem CID 166922537) has the molecular formula C36H48N4 and a molecular weight of 536.81 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-N-ethenyl-N-[[5-[(E)-3-[(E)-1-[[(Z)-hex-4-en-3-ylidene]amino]-4-methylpent-2-en-2-yl]iminopent-1-enyl]cyclohepta-1,4,6-trien-1-yl]methyl]prop-2-enimidamide.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-N-ethenyl-N-[[5-[(E)-3-[(E)-1-[[(Z)-hex-4-en-3-ylidene]amino]-4-methylpent-2-en-2-yl]iminopent-1-enyl]cyclohepta-1,4,6-trien-1-yl]methyl]prop-2-enimidamide
PubChem CID166922537
Molecular FormulaC36H48N4
Molecular Weight536.81 g/mol
Exact Mass536.39
IUPAC Name2-cyclohexa-1,3-dien-1-yl-N-ethenyl-N-[[5-[(E)-3-[(E)-1-[[(Z)-hex-4-en-3-ylidene]amino]-4-methylpent-2-en-2-yl]iminopent-1-enyl]cyclohepta-1,4,6-trien-1-yl]methyl]prop-2-enimidamide
SMILES[H]/N=C(/C(=C)C1=CC=CCC1)N(C=C)CC1=CCC=C(/C=C/C(CC)=N/C(=C/C(C)C)C/N=C(/C=C\C)CC)C=C1
InChIInChI=1S/C36H48N4/c1-8-16-33(9-2)38-26-35(25-28(5)6)39-34(10-3)24-23-30-17-15-18-31(22-21-30)27-40(11-4)36(37)29(7)32-19-13-12-14-20-32/h8,11-13,16-19,21-25,28,37H,4,7,9-10,14-15,20,26-27H2,1-3,5-6H3/b16-8-,24-23+,35-25+,37-36-,38-33+,39-34+
InChIKeyONDBPMYYPAEWJI-CGSKAISGSA-N
XLogP9.43
TPSA51.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.81
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-N-ethenyl-N-[[5-[(E)-3-[(E)-1-[[(Z)-hex-4-en-3-ylidene]amino]-4-methylpent-2-en-2-yl]iminopent-1-enyl]cyclohepta-1,4,6-trien-1-yl]methyl]prop-2-enimidamide?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-N-ethenyl-N-[[5-[(E)-3-[(E)-1-[[(Z)-hex-4-en-3-ylidene]amino]-4-methylpent-2-en-2-yl]iminopent-1-enyl]cyclohepta-1,4,6-trien-1-yl]methyl]prop-2-enimidamide (CID 166922537) is 2-cyclohexa-1,3-dien-1-yl-N-ethenyl-N-[[5-[(E)-3-[(E)-1-[[(Z)-hex-4-en-3-ylidene]amino]-4-methylpent-2-en-2-yl]iminopent-1-enyl]cyclohepta-1,4,6-trien-1-yl]methyl]prop-2-enimidamide.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-N-ethenyl-N-[[5-[(E)-3-[(E)-1-[[(Z)-hex-4-en-3-ylidene]amino]-4-methylpent-2-en-2-yl]iminopent-1-enyl]cyclohepta-1,4,6-trien-1-yl]methyl]prop-2-enimidamide?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-N-ethenyl-N-[[5-[(E)-3-[(E)-1-[[(Z)-hex-4-en-3-ylidene]amino]-4-methylpent-2-en-2-yl]iminopent-1-enyl]cyclohepta-1,4,6-trien-1-yl]methyl]prop-2-enimidamide is [H]/N=C(/C(=C)C1=CC=CCC1)N(C=C)CC1=CCC=C(/C=C/C(CC)=N/C(=C/C(C)C)C/N=C(/C=C\C)CC)C=C1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-N-ethenyl-N-[[5-[(E)-3-[(E)-1-[[(Z)-hex-4-en-3-ylidene]amino]-4-methylpent-2-en-2-yl]iminopent-1-enyl]cyclohepta-1,4,6-trien-1-yl]methyl]prop-2-enimidamide?
The InChIKey is ONDBPMYYPAEWJI-CGSKAISGSA-N. The full InChI is InChI=1S/C36H48N4/c1-8-16-33(9-2)38-26-35(25-28(5)6)39-34(10-3)24-23-30-17-15-18-31(22-21-30)27-40(11-4)36(37)29(7)32-19-13-12-14-20-32/h8,11-13,16-19,21-25,28,37H,4,7,9-10,14-15,20,26-27H2,1-3,5-6H3/b16-8-,24-23+,35-25+,37-36-,38-33+,39-34+.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-N-ethenyl-N-[[5-[(E)-3-[(E)-1-[[(Z)-hex-4-en-3-ylidene]amino]-4-methylpent-2-en-2-yl]iminopent-1-enyl]cyclohepta-1,4,6-trien-1-yl]methyl]prop-2-enimidamide?
2-cyclohexa-1,3-dien-1-yl-N-ethenyl-N-[[5-[(E)-3-[(E)-1-[[(Z)-hex-4-en-3-ylidene]amino]-4-methylpent-2-en-2-yl]iminopent-1-enyl]cyclohepta-1,4,6-trien-1-yl]methyl]prop-2-enimidamide has a molecular weight of 536.81 g/mol, XLogP of 9.43, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-N-ethenyl-N-[[5-[(E)-3-[(E)-1-[[(Z)-hex-4-en-3-ylidene]amino]-4-methylpent-2-en-2-yl]iminopent-1-enyl]cyclohepta-1,4,6-trien-1-yl]methyl]prop-2-enimidamide is sourced from PubChem (CID 166922537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).