N-[(2Z,4E,6Z,10E,12E)-11,13-dibromo-5-methyl-8,9-dimethylidenetetradeca-2,4,6,10,12-pentaen-6-yl]-1-phenylethanimine;ethane

C29H39Br2N — CID 143096728

IUPACN-[(2Z,4E,6Z,10E,12E)-11,13-dibromo-5-methyl-8,9-dimethylidenetetradeca-2,4,6,10,12-pentaen-6-yl]-1-phenylethanimine;ethane
SMILESC=C(/C=C(\N=C(/C)c1ccccc1)C(/C)=C/C=C\C)C(=C)/C=C(Br)\C=C(/C)Br.CC.CC
InChIInChI=1S/C25H27Br2N.2C2H6/c1-7-8-12-18(2)25(28-22(6)23-13-10-9-11-14-23)16-20(4)19(3)15-24(27)17-21(5)26;2*1-2/h7-17H,3-4H2,1-2,5-6H3;2*1-2H3/b8-7-,18-12+,21-17+,24-15+,25-16-,28-22+;;
InChIKeyLRDUUWXGURNFDN-UNFFFEKSSA-N
MW561.45 g/mol
LogP10.64
Rot. Bonds8

About N-[(2Z,4E,6Z,10E,12E)-11,13-dibromo-5-methyl-8,9-dimethylidenetetradeca-2,4,6,10,12-pentaen-6-yl]-1-phenylethanimine;ethane

N-[(2Z,4E,6Z,10E,12E)-11,13-dibromo-5-methyl-8,9-dimethylidenetetradeca-2,4,6,10,12-pentaen-6-yl]-1-phenylethanimine;ethane (PubChem CID 143096728) has the molecular formula C29H39Br2N and a molecular weight of 561.45 g/mol. Its IUPAC name is N-[(2Z,4E,6Z,10E,12E)-11,13-dibromo-5-methyl-8,9-dimethylidenetetradeca-2,4,6,10,12-pentaen-6-yl]-1-phenylethanimine;ethane.

Molecular Properties

Compound NameN-[(2Z,4E,6Z,10E,12E)-11,13-dibromo-5-methyl-8,9-dimethylidenetetradeca-2,4,6,10,12-pentaen-6-yl]-1-phenylethanimine;ethane
PubChem CID143096728
Molecular FormulaC29H39Br2N
Molecular Weight561.45 g/mol
Exact Mass559.14
IUPAC NameN-[(2Z,4E,6Z,10E,12E)-11,13-dibromo-5-methyl-8,9-dimethylidenetetradeca-2,4,6,10,12-pentaen-6-yl]-1-phenylethanimine;ethane
SMILESC=C(/C=C(\N=C(/C)c1ccccc1)C(/C)=C/C=C\C)C(=C)/C=C(Br)\C=C(/C)Br.CC.CC
InChIInChI=1S/C25H27Br2N.2C2H6/c1-7-8-12-18(2)25(28-22(6)23-13-10-9-11-14-23)16-20(4)19(3)15-24(27)17-21(5)26;2*1-2/h7-17H,3-4H2,1-2,5-6H3;2*1-2H3/b8-7-,18-12+,21-17+,24-15+,25-16-,28-22+;;
InChIKeyLRDUUWXGURNFDN-UNFFFEKSSA-N
XLogP10.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.45
LogP ≤ 510.64
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'}

Analyze N-[(2Z,4E,6Z,10E,12E)-11,13-dibromo-5-methyl-8,9-dimethylidenetetradeca-2,4,6,10,12-pentaen-6-yl]-1-phenylethanimine;ethane with MolForge

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Related Compounds

N-[(3Z)-2-methylpenta-1,3-dien-3-yl]-1-phenylethanimine
CID 126661807
N-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-2-yl]-1-phenylethanimine
CID 144989648
(2E,4Z)-2-methyl-1-phenylhexa-2,4-dien-1-one
CID 155076161
[(1Z,3E,5Z)-3-methyl-1,2-diphenylhepta-1,3,5-trienyl]-diphenylborane
CID 173478367
N-[(2E,4Z)-2-methylhexa-2,4-dienyl]-1-phenylethanimine
CID 144645018
1-phenyl-N-[(E)-prop-1-enyl]ethanimine
CID 13099167
(2E,4Z)-2-ethenyl-N-methyl-1-phenylhexa-2,4-dien-1-imine
CID 129227645
(1-phenylethylideneamino) (2E,4Z)-2-ethenylhexa-2,4-dienoate
CID 138565048
(E)-3-bromo-1-phenylbut-2-en-1-one
CID 13299915
1-(4-bromophenyl)-N-[(Z)-1-phenylprop-1-enyl]ethanimine
CID 145462827
5-methylhepta-3,5-dien-3-ylbenzene
CID 123274191
methylimino(oxo)methane;prop-1-en-2-ylbenzene
CID 157367451

Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4E,6Z,10E,12E)-11,13-dibromo-5-methyl-8,9-dimethylidenetetradeca-2,4,6,10,12-pentaen-6-yl]-1-phenylethanimine;ethane?
The IUPAC name of N-[(2Z,4E,6Z,10E,12E)-11,13-dibromo-5-methyl-8,9-dimethylidenetetradeca-2,4,6,10,12-pentaen-6-yl]-1-phenylethanimine;ethane (CID 143096728) is N-[(2Z,4E,6Z,10E,12E)-11,13-dibromo-5-methyl-8,9-dimethylidenetetradeca-2,4,6,10,12-pentaen-6-yl]-1-phenylethanimine;ethane.
What is the SMILES notation for N-[(2Z,4E,6Z,10E,12E)-11,13-dibromo-5-methyl-8,9-dimethylidenetetradeca-2,4,6,10,12-pentaen-6-yl]-1-phenylethanimine;ethane?
The canonical SMILES for N-[(2Z,4E,6Z,10E,12E)-11,13-dibromo-5-methyl-8,9-dimethylidenetetradeca-2,4,6,10,12-pentaen-6-yl]-1-phenylethanimine;ethane is C=C(/C=C(\N=C(/C)c1ccccc1)C(/C)=C/C=C\C)C(=C)/C=C(Br)\C=C(/C)Br.CC.CC.
What is the InChIKey of N-[(2Z,4E,6Z,10E,12E)-11,13-dibromo-5-methyl-8,9-dimethylidenetetradeca-2,4,6,10,12-pentaen-6-yl]-1-phenylethanimine;ethane?
The InChIKey is LRDUUWXGURNFDN-UNFFFEKSSA-N. The full InChI is InChI=1S/C25H27Br2N.2C2H6/c1-7-8-12-18(2)25(28-22(6)23-13-10-9-11-14-23)16-20(4)19(3)15-24(27)17-21(5)26;2*1-2/h7-17H,3-4H2,1-2,5-6H3;2*1-2H3/b8-7-,18-12+,21-17+,24-15+,25-16-,28-22+;;.
What are the key properties of N-[(2Z,4E,6Z,10E,12E)-11,13-dibromo-5-methyl-8,9-dimethylidenetetradeca-2,4,6,10,12-pentaen-6-yl]-1-phenylethanimine;ethane?
N-[(2Z,4E,6Z,10E,12E)-11,13-dibromo-5-methyl-8,9-dimethylidenetetradeca-2,4,6,10,12-pentaen-6-yl]-1-phenylethanimine;ethane has a molecular weight of 561.45 g/mol, XLogP of 10.64, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4E,6Z,10E,12E)-11,13-dibromo-5-methyl-8,9-dimethylidenetetradeca-2,4,6,10,12-pentaen-6-yl]-1-phenylethanimine;ethane is sourced from PubChem (CID 143096728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).