(E)-5-N-[(Z)-2,6-diethyl-2-fluorooct-4-enyl]-2-N,6,6-trimethyl-2-N-[(Z)-2,3,6-trimethyl-5-methylidenedec-3-en-2-yl]hept-4-ene-2,5-diamine

C36H67FN2 — CID 126514707

IUPAC(E)-5-N-[(Z)-2,6-diethyl-2-fluorooct-4-enyl]-2-N,6,6-trimethyl-2-N-[(Z)-2,3,6-trimethyl-5-methylidenedec-3-en-2-yl]hept-4-ene-2,5-diamine
SMILESC=C(/C=C(/C)C(C)(C)N(C)C(C)C/C=C(/NCC(F)(CC)C/C=C\C(CC)CC)C(C)(C)C)C(C)CCCC
InChIInChI=1S/C36H67FN2/c1-15-19-21-28(5)29(6)26-30(7)35(12,13)39(14)31(8)23-24-33(34(9,10)11)38-27-36(37,18-4)25-20-22-32(16-2)17-3/h20,22,24,26,28,31-32,38H,6,15-19,21,23,25,27H2,1-5,7-14H3/b22-20-,30-26-,33-24+
InChIKeyAYUJNAJHOXSPPM-LMZWWFEWSA-N
MW546.94 g/mol
LogP10.82
Rot. Bonds19

About (E)-5-N-[(Z)-2,6-diethyl-2-fluorooct-4-enyl]-2-N,6,6-trimethyl-2-N-[(Z)-2,3,6-trimethyl-5-methylidenedec-3-en-2-yl]hept-4-ene-2,5-diamine

(E)-5-N-[(Z)-2,6-diethyl-2-fluorooct-4-enyl]-2-N,6,6-trimethyl-2-N-[(Z)-2,3,6-trimethyl-5-methylidenedec-3-en-2-yl]hept-4-ene-2,5-diamine (PubChem CID 126514707) has the molecular formula C36H67FN2 and a molecular weight of 546.94 g/mol. Its IUPAC name is (E)-5-N-[(Z)-2,6-diethyl-2-fluorooct-4-enyl]-2-N,6,6-trimethyl-2-N-[(Z)-2,3,6-trimethyl-5-methylidenedec-3-en-2-yl]hept-4-ene-2,5-diamine.

Molecular Properties

Compound Name(E)-5-N-[(Z)-2,6-diethyl-2-fluorooct-4-enyl]-2-N,6,6-trimethyl-2-N-[(Z)-2,3,6-trimethyl-5-methylidenedec-3-en-2-yl]hept-4-ene-2,5-diamine
PubChem CID126514707
Molecular FormulaC36H67FN2
Molecular Weight546.94 g/mol
Exact Mass546.53
IUPAC Name(E)-5-N-[(Z)-2,6-diethyl-2-fluorooct-4-enyl]-2-N,6,6-trimethyl-2-N-[(Z)-2,3,6-trimethyl-5-methylidenedec-3-en-2-yl]hept-4-ene-2,5-diamine
SMILESC=C(/C=C(/C)C(C)(C)N(C)C(C)C/C=C(/NCC(F)(CC)C/C=C\C(CC)CC)C(C)(C)C)C(C)CCCC
InChIInChI=1S/C36H67FN2/c1-15-19-21-28(5)29(6)26-30(7)35(12,13)39(14)31(8)23-24-33(34(9,10)11)38-27-36(37,18-4)25-20-22-32(16-2)17-3/h20,22,24,26,28,31-32,38H,6,15-19,21,23,25,27H2,1-5,7-14H3/b22-20-,30-26-,33-24+
InChIKeyAYUJNAJHOXSPPM-LMZWWFEWSA-N
XLogP10.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.94
LogP ≤ 510.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-5-N-[(Z)-2,6-diethyl-2-fluorooct-4-enyl]-2-N,6,6-trimethyl-2-N-[(Z)-2,3,6-trimethyl-5-methylidenedec-3-en-2-yl]hept-4-ene-2,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-5-N-[(Z)-2,6-diethyl-2-fluorooct-4-enyl]-2-N,6,6-trimethyl-2-N-[(Z)-2,3,6-trimethyl-5-methylidenedec-3-en-2-yl]hept-4-ene-2,5-diamine?
The IUPAC name of (E)-5-N-[(Z)-2,6-diethyl-2-fluorooct-4-enyl]-2-N,6,6-trimethyl-2-N-[(Z)-2,3,6-trimethyl-5-methylidenedec-3-en-2-yl]hept-4-ene-2,5-diamine (CID 126514707) is (E)-5-N-[(Z)-2,6-diethyl-2-fluorooct-4-enyl]-2-N,6,6-trimethyl-2-N-[(Z)-2,3,6-trimethyl-5-methylidenedec-3-en-2-yl]hept-4-ene-2,5-diamine.
What is the SMILES notation for (E)-5-N-[(Z)-2,6-diethyl-2-fluorooct-4-enyl]-2-N,6,6-trimethyl-2-N-[(Z)-2,3,6-trimethyl-5-methylidenedec-3-en-2-yl]hept-4-ene-2,5-diamine?
The canonical SMILES for (E)-5-N-[(Z)-2,6-diethyl-2-fluorooct-4-enyl]-2-N,6,6-trimethyl-2-N-[(Z)-2,3,6-trimethyl-5-methylidenedec-3-en-2-yl]hept-4-ene-2,5-diamine is C=C(/C=C(/C)C(C)(C)N(C)C(C)C/C=C(/NCC(F)(CC)C/C=C\C(CC)CC)C(C)(C)C)C(C)CCCC.
What is the InChIKey of (E)-5-N-[(Z)-2,6-diethyl-2-fluorooct-4-enyl]-2-N,6,6-trimethyl-2-N-[(Z)-2,3,6-trimethyl-5-methylidenedec-3-en-2-yl]hept-4-ene-2,5-diamine?
The InChIKey is AYUJNAJHOXSPPM-LMZWWFEWSA-N. The full InChI is InChI=1S/C36H67FN2/c1-15-19-21-28(5)29(6)26-30(7)35(12,13)39(14)31(8)23-24-33(34(9,10)11)38-27-36(37,18-4)25-20-22-32(16-2)17-3/h20,22,24,26,28,31-32,38H,6,15-19,21,23,25,27H2,1-5,7-14H3/b22-20-,30-26-,33-24+.
What are the key properties of (E)-5-N-[(Z)-2,6-diethyl-2-fluorooct-4-enyl]-2-N,6,6-trimethyl-2-N-[(Z)-2,3,6-trimethyl-5-methylidenedec-3-en-2-yl]hept-4-ene-2,5-diamine?
(E)-5-N-[(Z)-2,6-diethyl-2-fluorooct-4-enyl]-2-N,6,6-trimethyl-2-N-[(Z)-2,3,6-trimethyl-5-methylidenedec-3-en-2-yl]hept-4-ene-2,5-diamine has a molecular weight of 546.94 g/mol, XLogP of 10.82, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-N-[(Z)-2,6-diethyl-2-fluorooct-4-enyl]-2-N,6,6-trimethyl-2-N-[(Z)-2,3,6-trimethyl-5-methylidenedec-3-en-2-yl]hept-4-ene-2,5-diamine is sourced from PubChem (CID 126514707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).