ethane;(4Z,5E)-5-ethylidene-4-[(Z)-3-methanimidoyl-2-methylidenepent-3-enylidene]-N-methylpyridin-2-amine;2-methylbutane;(3E)-3-methylpenta-1,3-diene

C28H47N3 — CID 142584047

IUPACethane;(4Z,5E)-5-ethylidene-4-[(Z)-3-methanimidoyl-2-methylidenepent-3-enylidene]-N-methylpyridin-2-amine;2-methylbutane;(3E)-3-methylpenta-1,3-diene
SMILESC=C/C(C)=C/C.CC.CCC(C)C.[H]/N=C/C(=C\C)C(=C)/C=c1/cc(NC)nc/c1=C/C
InChIInChI=1S/C15H19N3.C6H10.C5H12.C2H6/c1-5-12(9-16)11(3)7-14-8-15(17-4)18-10-13(14)6-2;1-4-6(3)5-2;1-4-5(2)3;1-2/h5-10,16-17H,3H2,1-2,4H3;4-5H,1H2,2-3H3;5H,4H2,1-3H3;1-2H3/b12-5+,13-6-,14-7-,16-9+;6-5+;;
InChIKeyAOCUKQFEKXRFIT-BIPDHKGKSA-N
MW425.71 g/mol
LogP7.07
Rot. Bonds6

About ethane;(4Z,5E)-5-ethylidene-4-[(Z)-3-methanimidoyl-2-methylidenepent-3-enylidene]-N-methylpyridin-2-amine;2-methylbutane;(3E)-3-methylpenta-1,3-diene

ethane;(4Z,5E)-5-ethylidene-4-[(Z)-3-methanimidoyl-2-methylidenepent-3-enylidene]-N-methylpyridin-2-amine;2-methylbutane;(3E)-3-methylpenta-1,3-diene (PubChem CID 142584047) has the molecular formula C28H47N3 and a molecular weight of 425.71 g/mol. Its IUPAC name is ethane;(4Z,5E)-5-ethylidene-4-[(Z)-3-methanimidoyl-2-methylidenepent-3-enylidene]-N-methylpyridin-2-amine;2-methylbutane;(3E)-3-methylpenta-1,3-diene.

Molecular Properties

Compound Nameethane;(4Z,5E)-5-ethylidene-4-[(Z)-3-methanimidoyl-2-methylidenepent-3-enylidene]-N-methylpyridin-2-amine;2-methylbutane;(3E)-3-methylpenta-1,3-diene
PubChem CID142584047
Molecular FormulaC28H47N3
Molecular Weight425.71 g/mol
Exact Mass425.38
IUPAC Nameethane;(4Z,5E)-5-ethylidene-4-[(Z)-3-methanimidoyl-2-methylidenepent-3-enylidene]-N-methylpyridin-2-amine;2-methylbutane;(3E)-3-methylpenta-1,3-diene
SMILESC=C/C(C)=C/C.CC.CCC(C)C.[H]/N=C/C(=C\C)C(=C)/C=c1/cc(NC)nc/c1=C/C
InChIInChI=1S/C15H19N3.C6H10.C5H12.C2H6/c1-5-12(9-16)11(3)7-14-8-15(17-4)18-10-13(14)6-2;1-4-6(3)5-2;1-4-5(2)3;1-2/h5-10,16-17H,3H2,1-2,4H3;4-5H,1H2,2-3H3;5H,4H2,1-3H3;1-2H3/b12-5+,13-6-,14-7-,16-9+;6-5+;;
InChIKeyAOCUKQFEKXRFIT-BIPDHKGKSA-N
XLogP7.07
TPSA48.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.71
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,7-dimethylidene-6-propan-2-yl-1H-1,3-diazonine
CID 132191303
2,7-dimethylidene-8-propan-2-yl-1H-1,3-diazonine
CID 134442485
CID 141844044
CID 141844044
ethane;(1E)-1-[(4Z)-4-ethylidene-3-pyridinylidene]-N-methylmethanamine
CID 143234855
ethane;(1Z,4E,6Z,7Z)-5-ethenyl-N-methyl-6-(2-methyliminoethylidene)-3-[(1Z,3Z)-penta-1,3-dienyl]nona-1,4,7-trien-1-amine
CID 143914141
(4Z,5E)-4-[(Z)-but-2-enylidene]-5-[(E)-but-2-enylidene]pyridin-2-amine
CID 143926546
2-methyl-5-[(3E)-penta-1,3-dien-3-yl]-1,2-dihydropyrimidine
CID 144745986
5-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dihydropyrimidine
CID 144876038
(1Z,3E)-2-[(Z)-but-1-enyl]-1-[(Z)-ethylideneamino]-N,3-dimethylhepta-1,3-dien-1-amine;ethane
CID 145017821
(1Z,3E,4Z)-3-ethylidene-N-methyl-4-(methyliminomethyl)hepta-1,4-dien-1-amine
CID 145071780
(3Z,5Z)-7-[[(2E)-2,5-dimethylhepta-2,6-dienylidene]amino]-N-ethylhepta-1,3,5-trien-2-amine
CID 146359455
(E)-N-[2-(5-ethenylcyclohexa-1,5-dien-1-yl)ethyl]-2-methyl-1-(methylideneamino)-3-methyliminoprop-1-en-1-amine
CID 172607366

Frequently Asked Questions

What is the IUPAC name of ethane;(4Z,5E)-5-ethylidene-4-[(Z)-3-methanimidoyl-2-methylidenepent-3-enylidene]-N-methylpyridin-2-amine;2-methylbutane;(3E)-3-methylpenta-1,3-diene?
The IUPAC name of ethane;(4Z,5E)-5-ethylidene-4-[(Z)-3-methanimidoyl-2-methylidenepent-3-enylidene]-N-methylpyridin-2-amine;2-methylbutane;(3E)-3-methylpenta-1,3-diene (CID 142584047) is ethane;(4Z,5E)-5-ethylidene-4-[(Z)-3-methanimidoyl-2-methylidenepent-3-enylidene]-N-methylpyridin-2-amine;2-methylbutane;(3E)-3-methylpenta-1,3-diene.
What is the SMILES notation for ethane;(4Z,5E)-5-ethylidene-4-[(Z)-3-methanimidoyl-2-methylidenepent-3-enylidene]-N-methylpyridin-2-amine;2-methylbutane;(3E)-3-methylpenta-1,3-diene?
The canonical SMILES for ethane;(4Z,5E)-5-ethylidene-4-[(Z)-3-methanimidoyl-2-methylidenepent-3-enylidene]-N-methylpyridin-2-amine;2-methylbutane;(3E)-3-methylpenta-1,3-diene is C=C/C(C)=C/C.CC.CCC(C)C.[H]/N=C/C(=C\C)C(=C)/C=c1/cc(NC)nc/c1=C/C.
What is the InChIKey of ethane;(4Z,5E)-5-ethylidene-4-[(Z)-3-methanimidoyl-2-methylidenepent-3-enylidene]-N-methylpyridin-2-amine;2-methylbutane;(3E)-3-methylpenta-1,3-diene?
The InChIKey is AOCUKQFEKXRFIT-BIPDHKGKSA-N. The full InChI is InChI=1S/C15H19N3.C6H10.C5H12.C2H6/c1-5-12(9-16)11(3)7-14-8-15(17-4)18-10-13(14)6-2;1-4-6(3)5-2;1-4-5(2)3;1-2/h5-10,16-17H,3H2,1-2,4H3;4-5H,1H2,2-3H3;5H,4H2,1-3H3;1-2H3/b12-5+,13-6-,14-7-,16-9+;6-5+;;.
What are the key properties of ethane;(4Z,5E)-5-ethylidene-4-[(Z)-3-methanimidoyl-2-methylidenepent-3-enylidene]-N-methylpyridin-2-amine;2-methylbutane;(3E)-3-methylpenta-1,3-diene?
ethane;(4Z,5E)-5-ethylidene-4-[(Z)-3-methanimidoyl-2-methylidenepent-3-enylidene]-N-methylpyridin-2-amine;2-methylbutane;(3E)-3-methylpenta-1,3-diene has a molecular weight of 425.71 g/mol, XLogP of 7.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4Z,5E)-5-ethylidene-4-[(Z)-3-methanimidoyl-2-methylidenepent-3-enylidene]-N-methylpyridin-2-amine;2-methylbutane;(3E)-3-methylpenta-1,3-diene is sourced from PubChem (CID 142584047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).