(4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine;(3E,5E)-2,3,6-trimethylocta-1,3,5-triene

C34H50FN3 — CID 143343650

IUPAC(4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine;(3E,5E)-2,3,6-trimethylocta-1,3,5-triene
SMILESC=C(C)/C(C)=C/C=C(\C)CC.C=C(NCC1=CC(C)=C(F)C=CC1)C(=C)/C(CC)=C(C/C(N)=C\C)\N=C\C
InChIInChI=1S/C23H32FN3.C11H18/c1-7-20(25)14-23(26-9-3)21(8-2)17(5)18(6)27-15-19-11-10-12-22(24)16(4)13-19;1-6-10(4)7-8-11(5)9(2)3/h7,9-10,12-13,27H,5-6,8,11,14-15,25H2,1-4H3;7-8H,2,6H2,1,3-5H3/b20-7+,23-21-,26-9+;10-7+,11-8+
InChIKeyOPXMWLOYGATMSL-STTPJOHZSA-N
MW519.79 g/mol
LogP9.65
Rot. Bonds12

About (4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine;(3E,5E)-2,3,6-trimethylocta-1,3,5-triene

(4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine;(3E,5E)-2,3,6-trimethylocta-1,3,5-triene (PubChem CID 143343650) has the molecular formula C34H50FN3 and a molecular weight of 519.79 g/mol. Its IUPAC name is (4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine;(3E,5E)-2,3,6-trimethylocta-1,3,5-triene.

Molecular Properties

Compound Name(4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine;(3E,5E)-2,3,6-trimethylocta-1,3,5-triene
PubChem CID143343650
Molecular FormulaC34H50FN3
Molecular Weight519.79 g/mol
Exact Mass519.40
IUPAC Name(4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine;(3E,5E)-2,3,6-trimethylocta-1,3,5-triene
SMILESC=C(C)/C(C)=C/C=C(\C)CC.C=C(NCC1=CC(C)=C(F)C=CC1)C(=C)/C(CC)=C(C/C(N)=C\C)\N=C\C
InChIInChI=1S/C23H32FN3.C11H18/c1-7-20(25)14-23(26-9-3)21(8-2)17(5)18(6)27-15-19-11-10-12-22(24)16(4)13-19;1-6-10(4)7-8-11(5)9(2)3/h7,9-10,12-13,27H,5-6,8,11,14-15,25H2,1-4H3;7-8H,2,6H2,1,3-5H3/b20-7+,23-21-,26-9+;10-7+,11-8+
InChIKeyOPXMWLOYGATMSL-STTPJOHZSA-N
XLogP9.65
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.79
LogP ≤ 59.65
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'}

Analyze (4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine;(3E,5E)-2,3,6-trimethylocta-1,3,5-triene with MolForge

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Related Compounds

(3E)-5,5-difluoro-4-methylhepta-1,3-diene;(2E)-N-methyl-4,5-dimethylidene-1-methyliminoocta-2,7-dien-3-amine;N-propan-2-ylcyclohexanamine
CID 144055247
(2E)-2-ethylidene-1-N-methyl-3-N-[(Z)-3-[[(Z)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-(propylideneamino)prop-2-enyl]amino]prop-1-enyl]-3-(trifluoromethyl)pent-4-ene-1,3-diamine
CID 156578570
(4Z)-5-N-butyl-3-N-[(1Z,3E)-2-[(3E)-4-(ethylideneamino)-4-fluorobuta-1,3-dien-2-yl]-4-(trifluoromethyl)hexa-1,3,5-trienyl]-5-N-methyl-4-[(3Z,5Z)-4-methylocta-3,5-dienyl]hepta-1,2,4,6-tetraene-3,5-diamine
CID 176539760
(E)-2-but-1-enyl-N-[(4Z)-4-[(ethylideneamino)methylidene]-3-methylidenehex-1-en-2-yl]-5-fluoro-4-methylidenehex-2-en-1-amine
CID 143342084
(4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine
CID 143343651
(1E,4Z)-4-N-[(E)-5,5-difluoro-4-methylidene-2-[(Z)-prop-1-enyl]hex-2-enyl]-1-(ethylideneamino)-2-N,2-N-dimethyl-3-methylidenehepta-1,4-diene-2,4-diamine
CID 143346416
N-[3-butyl-6-(difluoromethyl)-1,2-dihydropyridin-4-yl]ethanimine
CID 154643434
(2E,5E)-N-[(3Z)-4-[[(Z)-but-2-enylidene]amino]-3-ethenylpenta-1,3-dien-2-yl]-6-methyl-4-methylidene-5-prop-1-en-2-ylocta-2,5-dien-3-amine
CID 134594270
1-N,1-N-diethyl-4-N-[(2E,3Z)-3-ethylidene-2-propylidene-4-pyridinyl]pentane-1,4-diamine;ethene
CID 142013442
butan-1-imine;(E)-2-but-1-enyl-N-[(4Z)-4-[(ethylideneamino)methylidene]-3-methylidenehex-1-en-2-yl]-5-fluoro-4-methylidenehex-2-en-1-amine;fluoromethane;(E)-N-methylbut-2-en-2-amine;1-methyl-3-methylidenecyclobutene
CID 143342083
6-[[[(4E)-5,6-dimethyl-3-[(E)-4-methyliminobut-2-en-2-yl]iminohepta-1,4,6-trien-2-yl]amino]methyl]-2-propylcyclohepta-1,4,6-trien-1-amine
CID 143342506
ethane;(E)-N-[3-[7-[1-[[(E)-3-(5-ethenyl-2-methylidene-3,4-dihydro-1H-pyridin-6-yl)-2-methylprop-2-enyl]amino]ethenyl]-6-methyl-2H-1,4-diazepin-5-yl]prop-1-en-2-yl]-2-methylbut-2-en-1-amine;(Z)-oct-6-en-1-amine
CID 143345098

Frequently Asked Questions

What is the IUPAC name of (4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine;(3E,5E)-2,3,6-trimethylocta-1,3,5-triene?
The IUPAC name of (4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine;(3E,5E)-2,3,6-trimethylocta-1,3,5-triene (CID 143343650) is (4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine;(3E,5E)-2,3,6-trimethylocta-1,3,5-triene.
What is the SMILES notation for (4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine;(3E,5E)-2,3,6-trimethylocta-1,3,5-triene?
The canonical SMILES for (4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine;(3E,5E)-2,3,6-trimethylocta-1,3,5-triene is C=C(C)/C(C)=C/C=C(\C)CC.C=C(NCC1=CC(C)=C(F)C=CC1)C(=C)/C(CC)=C(C/C(N)=C\C)\N=C\C.
What is the InChIKey of (4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine;(3E,5E)-2,3,6-trimethylocta-1,3,5-triene?
The InChIKey is OPXMWLOYGATMSL-STTPJOHZSA-N. The full InChI is InChI=1S/C23H32FN3.C11H18/c1-7-20(25)14-23(26-9-3)21(8-2)17(5)18(6)27-15-19-11-10-12-22(24)16(4)13-19;1-6-10(4)7-8-11(5)9(2)3/h7,9-10,12-13,27H,5-6,8,11,14-15,25H2,1-4H3;7-8H,2,6H2,1,3-5H3/b20-7+,23-21-,26-9+;10-7+,11-8+.
What are the key properties of (4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine;(3E,5E)-2,3,6-trimethylocta-1,3,5-triene?
(4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine;(3E,5E)-2,3,6-trimethylocta-1,3,5-triene has a molecular weight of 519.79 g/mol, XLogP of 9.65, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine;(3E,5E)-2,3,6-trimethylocta-1,3,5-triene is sourced from PubChem (CID 143343650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).