N'-(3,4-dihydropyridin-6-ylmethylideneamino)-6-ethyl-N-imino-2-methylideneocta-3,6-dienimidamide

C17H23N5 — CID 123801275

IUPACN'-(3,4-dihydropyridin-6-ylmethylideneamino)-6-ethyl-N-imino-2-methylideneocta-3,6-dienimidamide
SMILES[H]/N=N/C(=NN=CC1=CCCC=N1)C(=C)C=CCC(=CC)CC
InChIInChI=1S/C17H23N5/c1-4-15(5-2)10-8-9-14(3)17(21-18)22-20-13-16-11-6-7-12-19-16/h4,8-9,11-13,18H,3,5-7,10H2,1-2H3/b9-8?,15-4?,20-13?,21-18+,22-17?
InChIKeyVMYCMGZFAVWONJ-MJYAWREOSA-N
MW297.41 g/mol
LogP5.01
Rot. Bonds7

About N'-(3,4-dihydropyridin-6-ylmethylideneamino)-6-ethyl-N-imino-2-methylideneocta-3,6-dienimidamide

N'-(3,4-dihydropyridin-6-ylmethylideneamino)-6-ethyl-N-imino-2-methylideneocta-3,6-dienimidamide (PubChem CID 123801275) has the molecular formula C17H23N5 and a molecular weight of 297.41 g/mol. Its IUPAC name is N'-(3,4-dihydropyridin-6-ylmethylideneamino)-6-ethyl-N-imino-2-methylideneocta-3,6-dienimidamide.

Molecular Properties

Compound NameN'-(3,4-dihydropyridin-6-ylmethylideneamino)-6-ethyl-N-imino-2-methylideneocta-3,6-dienimidamide
PubChem CID123801275
Molecular FormulaC17H23N5
Molecular Weight297.41 g/mol
Exact Mass297.20
IUPAC NameN'-(3,4-dihydropyridin-6-ylmethylideneamino)-6-ethyl-N-imino-2-methylideneocta-3,6-dienimidamide
SMILES[H]/N=N/C(=NN=CC1=CCCC=N1)C(=C)C=CCC(=CC)CC
InChIInChI=1S/C17H23N5/c1-4-15(5-2)10-8-9-14(3)17(21-18)22-20-13-16-11-6-7-12-19-16/h4,8-9,11-13,18H,3,5-7,10H2,1-2H3/b9-8?,15-4?,20-13?,21-18+,22-17?
InChIKeyVMYCMGZFAVWONJ-MJYAWREOSA-N
XLogP5.01
TPSA73.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.41
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(1-imino-3-methylocta-2,4-dien-4-yl)imino-N',1-dimethyl-2,3-dihydropyridin-1-ium-4-carboximidamide
CID 123310194
[(2E,8E,10E)-8-methyl-7-methylidene-10-(2-methyl-4-methylidenepyrimidin-5-ylidene)deca-2,4,8-trien-3-yl]phosphane
CID 126516035
(5E)-5-[(E)-3-(4-ethylcyclohepta-1,3,5,6-tetraen-1-yl)but-2-enylidene]-2-methyl-4-methylidenepyrimidine
CID 126516227
(4Z,5E)-5-[(2E,5Z,7Z)-5-ethenyl-3,7-dimethylnona-2,5,7-trienylidene]-4-propylidenepyrimidine
CID 126516283
(E,4Z)-N'-[(3E)-hexa-1,3-dien-3-yl]-2-methyl-4-[(E)-prop-2-enylidenehydrazinylidene]but-2-enimidamide
CID 130256138
(5Z)-4-N-[(5E)-5-hydrazinylidenepentyl]-5-methyl-2-N-methylidene-3-propan-2-ylidenehepta-1,5-diene-2,4-diimine
CID 135160663
N-[(3E,4E)-6-[[(Z)-but-2-enylidene]amino]-3-ethylidene-2-methylidene-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienylidene]-N'-methylethanimidamide
CID 135198921
ethane;(5E)-4-methylidene-5-[(E)-2-methylidenepent-3-enylidene]-2-propan-2-ylpyrimidine
CID 144153682
(3Z)-N'-amino-2-methylimino-N-[(Z)-2-(prop-2-enylideneamino)but-2-enyl]iminohexa-3,5-dienimidamide
CID 144632252
N-[1-(6,7-dihydroquinolin-3-yl)ethylidene]-N'-(methylideneamino)ethanimidamide
CID 174183119
(3E,4Z)-2-N-[(E)-3-[[5-[(1Z)-buta-1,3-dienyl]-2,3-dihydropyridin-6-yl]imino]prop-1-enyl]-3-ethylidenehepta-4,6-diene-1,2-diimine
CID 177047334

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dihydropyridin-6-ylmethylideneamino)-6-ethyl-N-imino-2-methylideneocta-3,6-dienimidamide?
The IUPAC name of N'-(3,4-dihydropyridin-6-ylmethylideneamino)-6-ethyl-N-imino-2-methylideneocta-3,6-dienimidamide (CID 123801275) is N'-(3,4-dihydropyridin-6-ylmethylideneamino)-6-ethyl-N-imino-2-methylideneocta-3,6-dienimidamide.
What is the SMILES notation for N'-(3,4-dihydropyridin-6-ylmethylideneamino)-6-ethyl-N-imino-2-methylideneocta-3,6-dienimidamide?
The canonical SMILES for N'-(3,4-dihydropyridin-6-ylmethylideneamino)-6-ethyl-N-imino-2-methylideneocta-3,6-dienimidamide is [H]/N=N/C(=NN=CC1=CCCC=N1)C(=C)C=CCC(=CC)CC.
What is the InChIKey of N'-(3,4-dihydropyridin-6-ylmethylideneamino)-6-ethyl-N-imino-2-methylideneocta-3,6-dienimidamide?
The InChIKey is VMYCMGZFAVWONJ-MJYAWREOSA-N. The full InChI is InChI=1S/C17H23N5/c1-4-15(5-2)10-8-9-14(3)17(21-18)22-20-13-16-11-6-7-12-19-16/h4,8-9,11-13,18H,3,5-7,10H2,1-2H3/b9-8?,15-4?,20-13?,21-18+,22-17?.
What are the key properties of N'-(3,4-dihydropyridin-6-ylmethylideneamino)-6-ethyl-N-imino-2-methylideneocta-3,6-dienimidamide?
N'-(3,4-dihydropyridin-6-ylmethylideneamino)-6-ethyl-N-imino-2-methylideneocta-3,6-dienimidamide has a molecular weight of 297.41 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dihydropyridin-6-ylmethylideneamino)-6-ethyl-N-imino-2-methylideneocta-3,6-dienimidamide is sourced from PubChem (CID 123801275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).