(3E,5E,8E)-N-butyl-5-[(E)-3-fluoroprop-2-enylidene]-3,8-dimethyl-N-pent-4-enyl-9-prop-1-en-2-ylsulfanylnona-1,3,8-trien-6-yn-2-amine

C26H36FNS — CID 155337301

IUPAC(3E,5E,8E)-N-butyl-5-[(E)-3-fluoroprop-2-enylidene]-3,8-dimethyl-N-pent-4-enyl-9-prop-1-en-2-ylsulfanylnona-1,3,8-trien-6-yn-2-amine
SMILESC=CCCCN(CCCC)C(=C)/C(C)=C/C(C#C/C(C)=C/SC(=C)C)=C\C=C\F
InChIInChI=1S/C26H36FNS/c1-8-10-12-19-28(18-11-9-2)25(7)24(6)20-26(14-13-17-27)16-15-23(5)21-29-22(3)4/h8,13-14,17,20-21H,1,3,7,9-12,18-19H2,2,4-6H3/b17-13+,23-21+,24-20+,26-14-
InChIKeyGXKAEBCZFDPGJT-PTQWFRJESA-N
MW413.65 g/mol
LogP8.10
Rot. Bonds13

About (3E,5E,8E)-N-butyl-5-[(E)-3-fluoroprop-2-enylidene]-3,8-dimethyl-N-pent-4-enyl-9-prop-1-en-2-ylsulfanylnona-1,3,8-trien-6-yn-2-amine

(3E,5E,8E)-N-butyl-5-[(E)-3-fluoroprop-2-enylidene]-3,8-dimethyl-N-pent-4-enyl-9-prop-1-en-2-ylsulfanylnona-1,3,8-trien-6-yn-2-amine (PubChem CID 155337301) has the molecular formula C26H36FNS and a molecular weight of 413.65 g/mol. Its IUPAC name is (3E,5E,8E)-N-butyl-5-[(E)-3-fluoroprop-2-enylidene]-3,8-dimethyl-N-pent-4-enyl-9-prop-1-en-2-ylsulfanylnona-1,3,8-trien-6-yn-2-amine.

Molecular Properties

Compound Name(3E,5E,8E)-N-butyl-5-[(E)-3-fluoroprop-2-enylidene]-3,8-dimethyl-N-pent-4-enyl-9-prop-1-en-2-ylsulfanylnona-1,3,8-trien-6-yn-2-amine
PubChem CID155337301
Molecular FormulaC26H36FNS
Molecular Weight413.65 g/mol
Exact Mass413.26
IUPAC Name(3E,5E,8E)-N-butyl-5-[(E)-3-fluoroprop-2-enylidene]-3,8-dimethyl-N-pent-4-enyl-9-prop-1-en-2-ylsulfanylnona-1,3,8-trien-6-yn-2-amine
SMILESC=CCCCN(CCCC)C(=C)/C(C)=C/C(C#C/C(C)=C/SC(=C)C)=C\C=C\F
InChIInChI=1S/C26H36FNS/c1-8-10-12-19-28(18-11-9-2)25(7)24(6)20-26(14-13-17-27)16-15-23(5)21-29-22(3)4/h8,13-14,17,20-21H,1,3,7,9-12,18-19H2,2,4-6H3/b17-13+,23-21+,24-20+,26-14-
InChIKeyGXKAEBCZFDPGJT-PTQWFRJESA-N
XLogP8.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.65
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,8E)-N-butyl-5-[(E)-3-fluoroprop-2-enylidene]-3,8-dimethyl-N-pent-4-enyl-9-prop-1-en-2-ylsulfanylnona-1,3,8-trien-6-yn-2-amine?
The IUPAC name of (3E,5E,8E)-N-butyl-5-[(E)-3-fluoroprop-2-enylidene]-3,8-dimethyl-N-pent-4-enyl-9-prop-1-en-2-ylsulfanylnona-1,3,8-trien-6-yn-2-amine (CID 155337301) is (3E,5E,8E)-N-butyl-5-[(E)-3-fluoroprop-2-enylidene]-3,8-dimethyl-N-pent-4-enyl-9-prop-1-en-2-ylsulfanylnona-1,3,8-trien-6-yn-2-amine.
What is the SMILES notation for (3E,5E,8E)-N-butyl-5-[(E)-3-fluoroprop-2-enylidene]-3,8-dimethyl-N-pent-4-enyl-9-prop-1-en-2-ylsulfanylnona-1,3,8-trien-6-yn-2-amine?
The canonical SMILES for (3E,5E,8E)-N-butyl-5-[(E)-3-fluoroprop-2-enylidene]-3,8-dimethyl-N-pent-4-enyl-9-prop-1-en-2-ylsulfanylnona-1,3,8-trien-6-yn-2-amine is C=CCCCN(CCCC)C(=C)/C(C)=C/C(C#C/C(C)=C/SC(=C)C)=C\C=C\F.
What is the InChIKey of (3E,5E,8E)-N-butyl-5-[(E)-3-fluoroprop-2-enylidene]-3,8-dimethyl-N-pent-4-enyl-9-prop-1-en-2-ylsulfanylnona-1,3,8-trien-6-yn-2-amine?
The InChIKey is GXKAEBCZFDPGJT-PTQWFRJESA-N. The full InChI is InChI=1S/C26H36FNS/c1-8-10-12-19-28(18-11-9-2)25(7)24(6)20-26(14-13-17-27)16-15-23(5)21-29-22(3)4/h8,13-14,17,20-21H,1,3,7,9-12,18-19H2,2,4-6H3/b17-13+,23-21+,24-20+,26-14-.
What are the key properties of (3E,5E,8E)-N-butyl-5-[(E)-3-fluoroprop-2-enylidene]-3,8-dimethyl-N-pent-4-enyl-9-prop-1-en-2-ylsulfanylnona-1,3,8-trien-6-yn-2-amine?
(3E,5E,8E)-N-butyl-5-[(E)-3-fluoroprop-2-enylidene]-3,8-dimethyl-N-pent-4-enyl-9-prop-1-en-2-ylsulfanylnona-1,3,8-trien-6-yn-2-amine has a molecular weight of 413.65 g/mol, XLogP of 8.10, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,8E)-N-butyl-5-[(E)-3-fluoroprop-2-enylidene]-3,8-dimethyl-N-pent-4-enyl-9-prop-1-en-2-ylsulfanylnona-1,3,8-trien-6-yn-2-amine is sourced from PubChem (CID 155337301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).