N-[(Z,3E)-1-cyclohepta-2,4,6-trien-1-yl-3-cyclohexa-2,4-dien-1-ylidenebut-1-enyl]methanimine;ethane;methanol

C21H29NO — CID 143382097

IUPACN-[(Z,3E)-1-cyclohepta-2,4,6-trien-1-yl-3-cyclohexa-2,4-dien-1-ylidenebut-1-enyl]methanimine;ethane;methanol
SMILESC=N/C(=C\C(C)=C1\C=CC=CC1)C1C=CC=CC=C1.CC.CO
InChIInChI=1S/C18H19N.C2H6.CH4O/c1-15(16-10-8-5-9-11-16)14-18(19-2)17-12-6-3-4-7-13-17;2*1-2/h3-10,12-14,17H,2,11H2,1H3;1-2H3;2H,1H3/b16-15-,18-14-;;
InChIKeyIIGWVYKBOJOLBO-HRIGPWKTSA-N
MW311.47 g/mol
LogP5.34
Rot. Bonds3

About N-[(Z,3E)-1-cyclohepta-2,4,6-trien-1-yl-3-cyclohexa-2,4-dien-1-ylidenebut-1-enyl]methanimine;ethane;methanol

N-[(Z,3E)-1-cyclohepta-2,4,6-trien-1-yl-3-cyclohexa-2,4-dien-1-ylidenebut-1-enyl]methanimine;ethane;methanol (PubChem CID 143382097) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is N-[(Z,3E)-1-cyclohepta-2,4,6-trien-1-yl-3-cyclohexa-2,4-dien-1-ylidenebut-1-enyl]methanimine;ethane;methanol.

Molecular Properties

Compound NameN-[(Z,3E)-1-cyclohepta-2,4,6-trien-1-yl-3-cyclohexa-2,4-dien-1-ylidenebut-1-enyl]methanimine;ethane;methanol
PubChem CID143382097
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC NameN-[(Z,3E)-1-cyclohepta-2,4,6-trien-1-yl-3-cyclohexa-2,4-dien-1-ylidenebut-1-enyl]methanimine;ethane;methanol
SMILESC=N/C(=C\C(C)=C1\C=CC=CC1)C1C=CC=CC=C1.CC.CO
InChIInChI=1S/C18H19N.C2H6.CH4O/c1-15(16-10-8-5-9-11-16)14-18(19-2)17-12-6-3-4-7-13-17;2*1-2/h3-10,12-14,17H,2,11H2,1H3;1-2H3;2H,1H3/b16-15-,18-14-;;
InChIKeyIIGWVYKBOJOLBO-HRIGPWKTSA-N
XLogP5.34
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(Z,3E)-1-cyclohepta-2,4,6-trien-1-yl-3-cyclohexa-2,4-dien-1-ylidenebut-1-enyl]methanimine;ethane;methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(Z,3E)-1-cyclohepta-2,4,6-trien-1-yl-3-cyclohexa-2,4-dien-1-ylidenebut-1-enyl]methanimine;ethane;methanol?
The IUPAC name of N-[(Z,3E)-1-cyclohepta-2,4,6-trien-1-yl-3-cyclohexa-2,4-dien-1-ylidenebut-1-enyl]methanimine;ethane;methanol (CID 143382097) is N-[(Z,3E)-1-cyclohepta-2,4,6-trien-1-yl-3-cyclohexa-2,4-dien-1-ylidenebut-1-enyl]methanimine;ethane;methanol.
What is the SMILES notation for N-[(Z,3E)-1-cyclohepta-2,4,6-trien-1-yl-3-cyclohexa-2,4-dien-1-ylidenebut-1-enyl]methanimine;ethane;methanol?
The canonical SMILES for N-[(Z,3E)-1-cyclohepta-2,4,6-trien-1-yl-3-cyclohexa-2,4-dien-1-ylidenebut-1-enyl]methanimine;ethane;methanol is C=N/C(=C\C(C)=C1\C=CC=CC1)C1C=CC=CC=C1.CC.CO.
What is the InChIKey of N-[(Z,3E)-1-cyclohepta-2,4,6-trien-1-yl-3-cyclohexa-2,4-dien-1-ylidenebut-1-enyl]methanimine;ethane;methanol?
The InChIKey is IIGWVYKBOJOLBO-HRIGPWKTSA-N. The full InChI is InChI=1S/C18H19N.C2H6.CH4O/c1-15(16-10-8-5-9-11-16)14-18(19-2)17-12-6-3-4-7-13-17;2*1-2/h3-10,12-14,17H,2,11H2,1H3;1-2H3;2H,1H3/b16-15-,18-14-;;.
What are the key properties of N-[(Z,3E)-1-cyclohepta-2,4,6-trien-1-yl-3-cyclohexa-2,4-dien-1-ylidenebut-1-enyl]methanimine;ethane;methanol?
N-[(Z,3E)-1-cyclohepta-2,4,6-trien-1-yl-3-cyclohexa-2,4-dien-1-ylidenebut-1-enyl]methanimine;ethane;methanol has a molecular weight of 311.47 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z,3E)-1-cyclohepta-2,4,6-trien-1-yl-3-cyclohexa-2,4-dien-1-ylidenebut-1-enyl]methanimine;ethane;methanol is sourced from PubChem (CID 143382097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).