(4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine

C29H39F2N3 — CID 143344415

IUPAC(4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine
SMILESC=C(NCC1=C=CC(C(C)(F)F)=NC=C1)C(=C)/C(=C/C(C)C(=C)NCC(/C=C\C)=C/CC)CC
InChIInChI=1S/C29H39F2N3/c1-9-12-25(13-10-2)19-33-23(6)21(4)18-27(11-3)22(5)24(7)34-20-26-14-15-28(29(8,30)31)32-17-16-26/h9,12-13,15-18,21,33-34H,5-7,10-11,19-20H2,1-4,8H3/b12-9-,25-13+,27-18+
InChIKeyBTIMYXBHQCGRMJ-BCSYGBOJSA-N
MW467.65 g/mol
LogP7.34
Rot. Bonds14

About (4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine

(4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine (PubChem CID 143344415) has the molecular formula C29H39F2N3 and a molecular weight of 467.65 g/mol. Its IUPAC name is (4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine.

Molecular Properties

Compound Name(4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine
PubChem CID143344415
Molecular FormulaC29H39F2N3
Molecular Weight467.65 g/mol
Exact Mass467.31
IUPAC Name(4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine
SMILESC=C(NCC1=C=CC(C(C)(F)F)=NC=C1)C(=C)/C(=C/C(C)C(=C)NCC(/C=C\C)=C/CC)CC
InChIInChI=1S/C29H39F2N3/c1-9-12-25(13-10-2)19-33-23(6)21(4)18-27(11-3)22(5)24(7)34-20-26-14-15-28(29(8,30)31)32-17-16-26/h9,12-13,15-18,21,33-34H,5-7,10-11,19-20H2,1-4,8H3/b12-9-,25-13+,27-18+
InChIKeyBTIMYXBHQCGRMJ-BCSYGBOJSA-N
XLogP7.34
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine?
The IUPAC name of (4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine (CID 143344415) is (4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine.
What is the SMILES notation for (4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine?
The canonical SMILES for (4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine is C=C(NCC1=C=CC(C(C)(F)F)=NC=C1)C(=C)/C(=C/C(C)C(=C)NCC(/C=C\C)=C/CC)CC.
What is the InChIKey of (4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine?
The InChIKey is BTIMYXBHQCGRMJ-BCSYGBOJSA-N. The full InChI is InChI=1S/C29H39F2N3/c1-9-12-25(13-10-2)19-33-23(6)21(4)18-27(11-3)22(5)24(7)34-20-26-14-15-28(29(8,30)31)32-17-16-26/h9,12-13,15-18,21,33-34H,5-7,10-11,19-20H2,1-4,8H3/b12-9-,25-13+,27-18+.
What are the key properties of (4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine?
(4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine has a molecular weight of 467.65 g/mol, XLogP of 7.34, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine is sourced from PubChem (CID 143344415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).