(1E,3E)-1-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methylnona-1,3-dien-5-imine;ethane

C29H45N — CID 142102657

IUPAC(1E,3E)-1-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methylnona-1,3-dien-5-imine;ethane
SMILESC=C/C=C(C=C)/N=C(/C=C/C(C)=C/C1=CC(C)C=C(C)C=C1)CCCC.CC.CC
InChIInChI=1S/C25H33N.2C2H6/c1-7-10-12-25(26-24(9-3)11-8-2)16-14-21(5)18-23-15-13-20(4)17-22(6)19-23;2*1-2/h8-9,11,13-19,22H,2-3,7,10,12H2,1,4-6H3;2*1-2H3/b16-14+,21-18+,24-11+,26-25+;;
InChIKeyMPJYOJILPIHVQS-XGXXOGEYSA-N
MW407.69 g/mol
LogP9.51
Rot. Bonds9

About (1E,3E)-1-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methylnona-1,3-dien-5-imine;ethane

(1E,3E)-1-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methylnona-1,3-dien-5-imine;ethane (PubChem CID 142102657) has the molecular formula C29H45N and a molecular weight of 407.69 g/mol. Its IUPAC name is (1E,3E)-1-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methylnona-1,3-dien-5-imine;ethane.

Molecular Properties

Compound Name(1E,3E)-1-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methylnona-1,3-dien-5-imine;ethane
PubChem CID142102657
Molecular FormulaC29H45N
Molecular Weight407.69 g/mol
Exact Mass407.36
IUPAC Name(1E,3E)-1-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methylnona-1,3-dien-5-imine;ethane
SMILESC=C/C=C(C=C)/N=C(/C=C/C(C)=C/C1=CC(C)C=C(C)C=C1)CCCC.CC.CC
InChIInChI=1S/C25H33N.2C2H6/c1-7-10-12-25(26-24(9-3)11-8-2)16-14-21(5)18-23-15-13-20(4)17-22(6)19-23;2*1-2/h8-9,11,13-19,22H,2-3,7,10,12H2,1,4-6H3;2*1-2H3/b16-14+,21-18+,24-11+,26-25+;;
InChIKeyMPJYOJILPIHVQS-XGXXOGEYSA-N
XLogP9.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.69
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1E,3E)-1-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methylnona-1,3-dien-5-imine;ethane?
The IUPAC name of (1E,3E)-1-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methylnona-1,3-dien-5-imine;ethane (CID 142102657) is (1E,3E)-1-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methylnona-1,3-dien-5-imine;ethane.
What is the SMILES notation for (1E,3E)-1-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methylnona-1,3-dien-5-imine;ethane?
The canonical SMILES for (1E,3E)-1-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methylnona-1,3-dien-5-imine;ethane is C=C/C=C(C=C)/N=C(/C=C/C(C)=C/C1=CC(C)C=C(C)C=C1)CCCC.CC.CC.
What is the InChIKey of (1E,3E)-1-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methylnona-1,3-dien-5-imine;ethane?
The InChIKey is MPJYOJILPIHVQS-XGXXOGEYSA-N. The full InChI is InChI=1S/C25H33N.2C2H6/c1-7-10-12-25(26-24(9-3)11-8-2)16-14-21(5)18-23-15-13-20(4)17-22(6)19-23;2*1-2/h8-9,11,13-19,22H,2-3,7,10,12H2,1,4-6H3;2*1-2H3/b16-14+,21-18+,24-11+,26-25+;;.
What are the key properties of (1E,3E)-1-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methylnona-1,3-dien-5-imine;ethane?
(1E,3E)-1-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methylnona-1,3-dien-5-imine;ethane has a molecular weight of 407.69 g/mol, XLogP of 9.51, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methylnona-1,3-dien-5-imine;ethane is sourced from PubChem (CID 142102657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).