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]imino-4-methylpent-1-enyl]cyclohepta-1,4,6-trien-1-yl]methyl]prop-2-enimidamide

C37H50N4 — CID 166922626

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]imino-4-methylpent-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(=N/C(=C/C(C)C)C/N=C(/C=C\C)CC)C(C)C)C=C1
InChIInChI=1S/C37H50N4/c1-9-16-34(10-2)39-26-35(25-28(4)5)40-36(29(6)7)24-23-31-17-15-18-32(22-21-31)27-41(11-3)37(38)30(8)33-19-13-12-14-20-33/h9,11-13,16-19,21-25,28-29,38H,3,8,10,14-15,20,26-27H2,1-2,4-7H3/b16-9-,24-23+,35-25+,38-37-,39-34+,40-36-
InChIKeyBMMAICIGYRZXRZ-QKGCRBEBSA-N
MW550.84 g/mol
LogP9.67
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]imino-4-methylpent-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]imino-4-methylpent-1-enyl]cyclohepta-1,4,6-trien-1-yl]methyl]prop-2-enimidamide (PubChem CID 166922626) has the molecular formula C37H50N4 and a molecular weight of 550.84 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]imino-4-methylpent-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]imino-4-methylpent-1-enyl]cyclohepta-1,4,6-trien-1-yl]methyl]prop-2-enimidamide
PubChem CID166922626
Molecular FormulaC37H50N4
Molecular Weight550.84 g/mol
Exact Mass550.40
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]imino-4-methylpent-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(=N/C(=C/C(C)C)C/N=C(/C=C\C)CC)C(C)C)C=C1
InChIInChI=1S/C37H50N4/c1-9-16-34(10-2)39-26-35(25-28(4)5)40-36(29(6)7)24-23-31-17-15-18-32(22-21-31)27-41(11-3)37(38)30(8)33-19-13-12-14-20-33/h9,11-13,16-19,21-25,28-29,38H,3,8,10,14-15,20,26-27H2,1-2,4-7H3/b16-9-,24-23+,35-25+,38-37-,39-34+,40-36-
InChIKeyBMMAICIGYRZXRZ-QKGCRBEBSA-N
XLogP9.67
TPSA51.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.84
LogP ≤ 59.67
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]imino-4-methylpent-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]imino-4-methylpent-1-enyl]cyclohepta-1,4,6-trien-1-yl]methyl]prop-2-enimidamide (CID 166922626) 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]imino-4-methylpent-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]imino-4-methylpent-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]imino-4-methylpent-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(=N/C(=C/C(C)C)C/N=C(/C=C\C)CC)C(C)C)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]imino-4-methylpent-1-enyl]cyclohepta-1,4,6-trien-1-yl]methyl]prop-2-enimidamide?
The InChIKey is BMMAICIGYRZXRZ-QKGCRBEBSA-N. The full InChI is InChI=1S/C37H50N4/c1-9-16-34(10-2)39-26-35(25-28(4)5)40-36(29(6)7)24-23-31-17-15-18-32(22-21-31)27-41(11-3)37(38)30(8)33-19-13-12-14-20-33/h9,11-13,16-19,21-25,28-29,38H,3,8,10,14-15,20,26-27H2,1-2,4-7H3/b16-9-,24-23+,35-25+,38-37-,39-34+,40-36-.
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]imino-4-methylpent-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]imino-4-methylpent-1-enyl]cyclohepta-1,4,6-trien-1-yl]methyl]prop-2-enimidamide has a molecular weight of 550.84 g/mol, XLogP of 9.67, 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]imino-4-methylpent-1-enyl]cyclohepta-1,4,6-trien-1-yl]methyl]prop-2-enimidamide is sourced from PubChem (CID 166922626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).