N-[(1Z,3E)-2-(cyclohepta-1,3,5,6-tetraen-1-ylsulfanylmethyl)-3-ethenyl-7-methyl-5-methylideneocta-1,3,6-trienyl]ethanimine

C22H25NS — CID 167219589

IUPACN-[(1Z,3E)-2-(cyclohepta-1,3,5,6-tetraen-1-ylsulfanylmethyl)-3-ethenyl-7-methyl-5-methylideneocta-1,3,6-trienyl]ethanimine
SMILESCC=N/C=C(\CSC1=CC=CC=C=C1)/C(=C/C(=C)C=C(C)C)/C=C
InChIInChI=1S/C22H25NS/c1-6-20(15-19(5)14-18(3)4)21(16-23-7-2)17-24-22-12-10-8-9-11-13-22/h6-10,12-16H,1,5,17H2,2-4H3/b20-15+,21-16+,23-7?
InChIKeyDJIZCUDUMVVWAW-RHLXSGMJSA-N
MW335.50 g/mol
LogP6.70
Rot. Bonds8

About N-[(1Z,3E)-2-(cyclohepta-1,3,5,6-tetraen-1-ylsulfanylmethyl)-3-ethenyl-7-methyl-5-methylideneocta-1,3,6-trienyl]ethanimine

N-[(1Z,3E)-2-(cyclohepta-1,3,5,6-tetraen-1-ylsulfanylmethyl)-3-ethenyl-7-methyl-5-methylideneocta-1,3,6-trienyl]ethanimine (PubChem CID 167219589) has the molecular formula C22H25NS and a molecular weight of 335.50 g/mol. Its IUPAC name is N-[(1Z,3E)-2-(cyclohepta-1,3,5,6-tetraen-1-ylsulfanylmethyl)-3-ethenyl-7-methyl-5-methylideneocta-1,3,6-trienyl]ethanimine.

Molecular Properties

Compound NameN-[(1Z,3E)-2-(cyclohepta-1,3,5,6-tetraen-1-ylsulfanylmethyl)-3-ethenyl-7-methyl-5-methylideneocta-1,3,6-trienyl]ethanimine
PubChem CID167219589
Molecular FormulaC22H25NS
Molecular Weight335.50 g/mol
Exact Mass335.17
IUPAC NameN-[(1Z,3E)-2-(cyclohepta-1,3,5,6-tetraen-1-ylsulfanylmethyl)-3-ethenyl-7-methyl-5-methylideneocta-1,3,6-trienyl]ethanimine
SMILESCC=N/C=C(\CSC1=CC=CC=C=C1)/C(=C/C(=C)C=C(C)C)/C=C
InChIInChI=1S/C22H25NS/c1-6-20(15-19(5)14-18(3)4)21(16-23-7-2)17-24-22-12-10-8-9-11-13-22/h6-10,12-16H,1,5,17H2,2-4H3/b20-15+,21-16+,23-7?
InChIKeyDJIZCUDUMVVWAW-RHLXSGMJSA-N
XLogP6.70
TPSA37.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity711

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.50
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-2-(cyclohepta-1,3,5,6-tetraen-1-ylsulfanylmethyl)-3-ethenyl-7-methyl-5-methylideneocta-1,3,6-trienyl]ethanimine?
The IUPAC name of N-[(1Z,3E)-2-(cyclohepta-1,3,5,6-tetraen-1-ylsulfanylmethyl)-3-ethenyl-7-methyl-5-methylideneocta-1,3,6-trienyl]ethanimine (CID 167219589) is N-[(1Z,3E)-2-(cyclohepta-1,3,5,6-tetraen-1-ylsulfanylmethyl)-3-ethenyl-7-methyl-5-methylideneocta-1,3,6-trienyl]ethanimine.
What is the SMILES notation for N-[(1Z,3E)-2-(cyclohepta-1,3,5,6-tetraen-1-ylsulfanylmethyl)-3-ethenyl-7-methyl-5-methylideneocta-1,3,6-trienyl]ethanimine?
The canonical SMILES for N-[(1Z,3E)-2-(cyclohepta-1,3,5,6-tetraen-1-ylsulfanylmethyl)-3-ethenyl-7-methyl-5-methylideneocta-1,3,6-trienyl]ethanimine is CC=N/C=C(\CSC1=CC=CC=C=C1)/C(=C/C(=C)C=C(C)C)/C=C.
What is the InChIKey of N-[(1Z,3E)-2-(cyclohepta-1,3,5,6-tetraen-1-ylsulfanylmethyl)-3-ethenyl-7-methyl-5-methylideneocta-1,3,6-trienyl]ethanimine?
The InChIKey is DJIZCUDUMVVWAW-RHLXSGMJSA-N. The full InChI is InChI=1S/C22H25NS/c1-6-20(15-19(5)14-18(3)4)21(16-23-7-2)17-24-22-12-10-8-9-11-13-22/h6-10,12-16H,1,5,17H2,2-4H3/b20-15+,21-16+,23-7?.
What are the key properties of N-[(1Z,3E)-2-(cyclohepta-1,3,5,6-tetraen-1-ylsulfanylmethyl)-3-ethenyl-7-methyl-5-methylideneocta-1,3,6-trienyl]ethanimine?
N-[(1Z,3E)-2-(cyclohepta-1,3,5,6-tetraen-1-ylsulfanylmethyl)-3-ethenyl-7-methyl-5-methylideneocta-1,3,6-trienyl]ethanimine has a molecular weight of 335.50 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-2-(cyclohepta-1,3,5,6-tetraen-1-ylsulfanylmethyl)-3-ethenyl-7-methyl-5-methylideneocta-1,3,6-trienyl]ethanimine is sourced from PubChem (CID 167219589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).