N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide

C31H47FN4 — CID 143342612

IUPACN-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide
SMILESC=C/C(C)=C(F)\C=C/CCNC(=C)C(/C=C(\C)C(=C)NC(C)CCC/C(C)=C(\C)C=C)=N/C(C)=N/C
InChIInChI=1S/C31H47FN4/c1-12-22(3)24(5)17-16-18-26(7)35-27(8)25(6)21-31(36-29(10)33-11)28(9)34-20-15-14-19-30(32)23(4)13-2/h12-14,19,21,26,34-35H,1-2,8-9,15-18,20H2,3-7,10-11H3/b19-14-,24-22+,25-21+,30-23+,33-29+,36-31+
InChIKeyJETLUMXSBRQDRY-LCXFAWQMSA-N
MW494.74 g/mol
LogP8.09
Rot. Bonds16

About N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide

N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide (PubChem CID 143342612) has the molecular formula C31H47FN4 and a molecular weight of 494.74 g/mol. Its IUPAC name is N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide.

Molecular Properties

Compound NameN-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide
PubChem CID143342612
Molecular FormulaC31H47FN4
Molecular Weight494.74 g/mol
Exact Mass494.38
IUPAC NameN-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide
SMILESC=C/C(C)=C(F)\C=C/CCNC(=C)C(/C=C(\C)C(=C)NC(C)CCC/C(C)=C(\C)C=C)=N/C(C)=N/C
InChIInChI=1S/C31H47FN4/c1-12-22(3)24(5)17-16-18-26(7)35-27(8)25(6)21-31(36-29(10)33-11)28(9)34-20-15-14-19-30(32)23(4)13-2/h12-14,19,21,26,34-35H,1-2,8-9,15-18,20H2,3-7,10-11H3/b19-14-,24-22+,25-21+,30-23+,33-29+,36-31+
InChIKeyJETLUMXSBRQDRY-LCXFAWQMSA-N
XLogP8.09
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.74
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide with MolForge

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Related Compounds

4-N-[1-[2-fluoro-4-methyl-3-[1-(2-methylimino-1,3-dihydroazepin-6-yl)ethenyl]cyclohexa-1,3-dien-1-yl]propyl]-2-N-propylpent-1-ene-2,4-diamine
CID 145570935
N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide
CID 143344774
(8E)-N-[1-[11-[1-[(6-fluoro-7-methyl-2-methylideneocta-3,6-dienyl)amino]ethenyl]-2,4,8-trimethyl-1,3,7-triazacycloundeca-2,5,9,11-tetraen-8-yl]ethenyl]-7,9,10-trimethylundeca-1,8,10-trien-4-amine
CID 143345960
(Z)-but-2-ene;N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide;ethane;2-methylprop-2-enenitrile
CID 143342611
ethane;N-[(4E)-2-[[4-[[[(4Z)-4-ethylidene-2-methyl-3-methylidenecyclobuten-1-yl]amino]methyl]cyclohepta-1,4,6-trien-1-yl]methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]-N'-(N'-methylcarbamimidoyl)ethanimidamide
CID 143343943
N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide;N-methylmethanimine
CID 143344773
ethane;ethene;(8E)-N-[1-[11-[1-[(6-fluoro-7-methyl-2-methylideneocta-3,6-dienyl)amino]ethenyl]-2,4,8-trimethyl-1,3,7-triazacycloundeca-2,5,9,11-tetraen-8-yl]ethenyl]-7,9,10-trimethylundeca-1,8,10-trien-4-amine
CID 143345959
(E,4E)-2,3-dimethyl-N'-(2-methyl-3,4-dimethylidenecyclobuten-1-yl)-N-[(4E)-5-methyl-3-methylidene-6-[[(8E)-3-methylideneundeca-1,8,10-trien-4-yl]amino]hepta-1,4,6-trien-2-yl]-4-prop-2-enylidenepent-2-ene-1,5-diamine;ethane;N-[(Z)-prop-1-enyl]propan-2-imine
CID 143346719
(Z)-3-[[(2E)-2-but-3-enyl-4-(2-ethylpent-3-enylamino)-5-methylhexa-2,4-dienyl]amino]-N'-propan-2-ylprop-2-enimidamide
CID 170390810
(3Z,4E)-5-[(Z)-but-1-enyl]-2-N-cycloheptyl-7-methyl-8-methylimino-3-pentan-2-ylidenenona-1,4,6-triene-2,6-diamine
CID 174024926
(Z)-1-N'-[(E)-2-aminoprop-1-enyl]-4-N'-(methyliminomethyl)-2-[(E,5R)-2-methyl-5-(methylamino)non-1-enyl]-3-propylbut-2-enediimidamide
CID 174348567
N-[(4E)-2-[[4-[[[(4Z)-4-ethylidene-2-methyl-3-methylidenecyclobuten-1-yl]amino]methyl]cyclohepta-1,4,6-trien-1-yl]methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]-N'-(N'-methylcarbamimidoyl)ethanimidamide
CID 143343944

Frequently Asked Questions

What is the IUPAC name of N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide?
The IUPAC name of N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide (CID 143342612) is N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide.
What is the SMILES notation for N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide?
The canonical SMILES for N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide is C=C/C(C)=C(F)\C=C/CCNC(=C)C(/C=C(\C)C(=C)NC(C)CCC/C(C)=C(\C)C=C)=N/C(C)=N/C.
What is the InChIKey of N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide?
The InChIKey is JETLUMXSBRQDRY-LCXFAWQMSA-N. The full InChI is InChI=1S/C31H47FN4/c1-12-22(3)24(5)17-16-18-26(7)35-27(8)25(6)21-31(36-29(10)33-11)28(9)34-20-15-14-19-30(32)23(4)13-2/h12-14,19,21,26,34-35H,1-2,8-9,15-18,20H2,3-7,10-11H3/b19-14-,24-22+,25-21+,30-23+,33-29+,36-31+.
What are the key properties of N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide?
N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide has a molecular weight of 494.74 g/mol, XLogP of 8.09, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide is sourced from PubChem (CID 143342612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).