(1E)-2-[3-[6-(3,3,4,4,5,5,5-heptafluoropentyl)-5-[(Z)-1-methyliminopent-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;molecular hydrogen

C28H32F7N3 — CID 145086906

IUPAC(1E)-2-[3-[6-(3,3,4,4,5,5,5-heptafluoropentyl)-5-[(Z)-1-methyliminopent-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;molecular hydrogen
SMILESC=C/C(=C\N(C)C)c1cccc(-c2ccc(C(=C/CC)/C=N/C)c(CCC(F)(F)C(F)(F)C(F)(F)F)n2)c1.[H][H]
InChIInChI=1S/C28H30F7N3.H2/c1-6-9-22(17-36-3)23-12-13-24(21-11-8-10-20(16-21)19(7-2)18-38(4)5)37-25(23)14-15-26(29,30)27(31,32)28(33,34)35;/h7-13,16-18H,2,6,14-15H2,1,3-5H3;1H/b19-18+,22-9+,36-17+;
InChIKeyBVMWTUOFDUBFQE-LZZYXSKKSA-N
MW543.57 g/mol
LogP8.34
Rot. Bonds11

About (1E)-2-[3-[6-(3,3,4,4,5,5,5-heptafluoropentyl)-5-[(Z)-1-methyliminopent-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;molecular hydrogen

(1E)-2-[3-[6-(3,3,4,4,5,5,5-heptafluoropentyl)-5-[(Z)-1-methyliminopent-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;molecular hydrogen (PubChem CID 145086906) has the molecular formula C28H32F7N3 and a molecular weight of 543.57 g/mol. Its IUPAC name is (1E)-2-[3-[6-(3,3,4,4,5,5,5-heptafluoropentyl)-5-[(Z)-1-methyliminopent-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;molecular hydrogen.

Molecular Properties

Compound Name(1E)-2-[3-[6-(3,3,4,4,5,5,5-heptafluoropentyl)-5-[(Z)-1-methyliminopent-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;molecular hydrogen
PubChem CID145086906
Molecular FormulaC28H32F7N3
Molecular Weight543.57 g/mol
Exact Mass543.25
IUPAC Name(1E)-2-[3-[6-(3,3,4,4,5,5,5-heptafluoropentyl)-5-[(Z)-1-methyliminopent-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;molecular hydrogen
SMILESC=C/C(=C\N(C)C)c1cccc(-c2ccc(C(=C/CC)/C=N/C)c(CCC(F)(F)C(F)(F)C(F)(F)F)n2)c1.[H][H]
InChIInChI=1S/C28H30F7N3.H2/c1-6-9-22(17-36-3)23-12-13-24(21-11-8-10-20(16-21)19(7-2)18-38(4)5)37-25(23)14-15-26(29,30)27(31,32)28(33,34)35;/h7-13,16-18H,2,6,14-15H2,1,3-5H3;1H/b19-18+,22-9+,36-17+;
InChIKeyBVMWTUOFDUBFQE-LZZYXSKKSA-N
XLogP8.34
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1E)-2-[3-[6-(3,3,4,4,5,5,5-heptafluoropentyl)-5-[(Z)-1-methyliminopent-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine
CID 146245509
(1E)-N,N-dimethyl-2-[3-[6-methyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]buta-1,3-dien-1-amine;ethane;2-ethylcyclopentan-1-amine
CID 145086648
6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine;ethane;methylcyclohexane
CID 145086619
4-[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminohex-2-en-2-yl]pyridine-2-carboximidoyl]bicyclo[2.1.1]hexan-1-amine
CID 145086758
6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(4-methylcyclohexyl)-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine
CID 146245583
(1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine
CID 145086661
(1E)-N,N-dimethyl-2-[3-[6-methyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]buta-1,3-dien-1-amine;ethane;3-methyloxolane
CID 145086650
2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol
CID 145086894
N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]pyrimidin-4-yl]-6-methylsulfonyl-6-azaspiro[3.4]octan-2-amine
CID 146245706
2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol;ethane;methanamine
CID 145086893
(1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;ethane;4-ethylpiperidin-4-ol
CID 145086937
6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-1,2-dihydropyridin-2-amine
CID 145086945

Frequently Asked Questions

What is the IUPAC name of (1E)-2-[3-[6-(3,3,4,4,5,5,5-heptafluoropentyl)-5-[(Z)-1-methyliminopent-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;molecular hydrogen?
The IUPAC name of (1E)-2-[3-[6-(3,3,4,4,5,5,5-heptafluoropentyl)-5-[(Z)-1-methyliminopent-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;molecular hydrogen (CID 145086906) is (1E)-2-[3-[6-(3,3,4,4,5,5,5-heptafluoropentyl)-5-[(Z)-1-methyliminopent-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;molecular hydrogen.
What is the SMILES notation for (1E)-2-[3-[6-(3,3,4,4,5,5,5-heptafluoropentyl)-5-[(Z)-1-methyliminopent-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;molecular hydrogen?
The canonical SMILES for (1E)-2-[3-[6-(3,3,4,4,5,5,5-heptafluoropentyl)-5-[(Z)-1-methyliminopent-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;molecular hydrogen is C=C/C(=C\N(C)C)c1cccc(-c2ccc(C(=C/CC)/C=N/C)c(CCC(F)(F)C(F)(F)C(F)(F)F)n2)c1.[H][H].
What is the InChIKey of (1E)-2-[3-[6-(3,3,4,4,5,5,5-heptafluoropentyl)-5-[(Z)-1-methyliminopent-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;molecular hydrogen?
The InChIKey is BVMWTUOFDUBFQE-LZZYXSKKSA-N. The full InChI is InChI=1S/C28H30F7N3.H2/c1-6-9-22(17-36-3)23-12-13-24(21-11-8-10-20(16-21)19(7-2)18-38(4)5)37-25(23)14-15-26(29,30)27(31,32)28(33,34)35;/h7-13,16-18H,2,6,14-15H2,1,3-5H3;1H/b19-18+,22-9+,36-17+;.
What are the key properties of (1E)-2-[3-[6-(3,3,4,4,5,5,5-heptafluoropentyl)-5-[(Z)-1-methyliminopent-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;molecular hydrogen?
(1E)-2-[3-[6-(3,3,4,4,5,5,5-heptafluoropentyl)-5-[(Z)-1-methyliminopent-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;molecular hydrogen has a molecular weight of 543.57 g/mol, XLogP of 8.34, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[3-[6-(3,3,4,4,5,5,5-heptafluoropentyl)-5-[(Z)-1-methyliminopent-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;molecular hydrogen is sourced from PubChem (CID 145086906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).