(3Z,5E)-6-N-ethyl-6-N-[(2S,3E,7R)-3-ethylidene-7-methylnon-8-yn-2-yl]-7-fluoroocta-3,5,7-triene-1,6-diamine

C22H35FN2 — CID 146204446

IUPAC(3Z,5E)-6-N-ethyl-6-N-[(2S,3E,7R)-3-ethylidene-7-methylnon-8-yn-2-yl]-7-fluoroocta-3,5,7-triene-1,6-diamine
SMILESC#C[C@H](C)CCC/C(=C\C)[C@H](C)N(CC)/C(=C/C=C\CCN)C(=C)F
InChIInChI=1S/C22H35FN2/c1-7-18(4)14-13-15-21(8-2)20(6)25(9-3)22(19(5)23)16-11-10-12-17-24/h1,8,10-11,16,18,20H,5,9,12-15,17,24H2,2-4,6H3/b11-10-,21-8+,22-16+/t18-,20-/m0/s1
InChIKeyZNKOPSUDCUHCBK-BJGSLTDQSA-N
MW346.53 g/mol
LogP5.35
Rot. Bonds12

About (3Z,5E)-6-N-ethyl-6-N-[(2S,3E,7R)-3-ethylidene-7-methylnon-8-yn-2-yl]-7-fluoroocta-3,5,7-triene-1,6-diamine

(3Z,5E)-6-N-ethyl-6-N-[(2S,3E,7R)-3-ethylidene-7-methylnon-8-yn-2-yl]-7-fluoroocta-3,5,7-triene-1,6-diamine (PubChem CID 146204446) has the molecular formula C22H35FN2 and a molecular weight of 346.53 g/mol. Its IUPAC name is (3Z,5E)-6-N-ethyl-6-N-[(2S,3E,7R)-3-ethylidene-7-methylnon-8-yn-2-yl]-7-fluoroocta-3,5,7-triene-1,6-diamine.

Molecular Properties

Compound Name(3Z,5E)-6-N-ethyl-6-N-[(2S,3E,7R)-3-ethylidene-7-methylnon-8-yn-2-yl]-7-fluoroocta-3,5,7-triene-1,6-diamine
PubChem CID146204446
Molecular FormulaC22H35FN2
Molecular Weight346.53 g/mol
Exact Mass346.28
IUPAC Name(3Z,5E)-6-N-ethyl-6-N-[(2S,3E,7R)-3-ethylidene-7-methylnon-8-yn-2-yl]-7-fluoroocta-3,5,7-triene-1,6-diamine
SMILESC#C[C@H](C)CCC/C(=C\C)[C@H](C)N(CC)/C(=C/C=C\CCN)C(=C)F
InChIInChI=1S/C22H35FN2/c1-7-18(4)14-13-15-21(8-2)20(6)25(9-3)22(19(5)23)16-11-10-12-17-24/h1,8,10-11,16,18,20H,5,9,12-15,17,24H2,2-4,6H3/b11-10-,21-8+,22-16+/t18-,20-/m0/s1
InChIKeyZNKOPSUDCUHCBK-BJGSLTDQSA-N
XLogP5.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.53
LogP ≤ 55.35
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-6-N-ethyl-6-N-[(2S,3E,7R)-3-ethylidene-7-methylnon-8-yn-2-yl]-7-fluoroocta-3,5,7-triene-1,6-diamine?
The IUPAC name of (3Z,5E)-6-N-ethyl-6-N-[(2S,3E,7R)-3-ethylidene-7-methylnon-8-yn-2-yl]-7-fluoroocta-3,5,7-triene-1,6-diamine (CID 146204446) is (3Z,5E)-6-N-ethyl-6-N-[(2S,3E,7R)-3-ethylidene-7-methylnon-8-yn-2-yl]-7-fluoroocta-3,5,7-triene-1,6-diamine.
What is the SMILES notation for (3Z,5E)-6-N-ethyl-6-N-[(2S,3E,7R)-3-ethylidene-7-methylnon-8-yn-2-yl]-7-fluoroocta-3,5,7-triene-1,6-diamine?
The canonical SMILES for (3Z,5E)-6-N-ethyl-6-N-[(2S,3E,7R)-3-ethylidene-7-methylnon-8-yn-2-yl]-7-fluoroocta-3,5,7-triene-1,6-diamine is C#C[C@H](C)CCC/C(=C\C)[C@H](C)N(CC)/C(=C/C=C\CCN)C(=C)F.
What is the InChIKey of (3Z,5E)-6-N-ethyl-6-N-[(2S,3E,7R)-3-ethylidene-7-methylnon-8-yn-2-yl]-7-fluoroocta-3,5,7-triene-1,6-diamine?
The InChIKey is ZNKOPSUDCUHCBK-BJGSLTDQSA-N. The full InChI is InChI=1S/C22H35FN2/c1-7-18(4)14-13-15-21(8-2)20(6)25(9-3)22(19(5)23)16-11-10-12-17-24/h1,8,10-11,16,18,20H,5,9,12-15,17,24H2,2-4,6H3/b11-10-,21-8+,22-16+/t18-,20-/m0/s1.
What are the key properties of (3Z,5E)-6-N-ethyl-6-N-[(2S,3E,7R)-3-ethylidene-7-methylnon-8-yn-2-yl]-7-fluoroocta-3,5,7-triene-1,6-diamine?
(3Z,5E)-6-N-ethyl-6-N-[(2S,3E,7R)-3-ethylidene-7-methylnon-8-yn-2-yl]-7-fluoroocta-3,5,7-triene-1,6-diamine has a molecular weight of 346.53 g/mol, XLogP of 5.35, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-6-N-ethyl-6-N-[(2S,3E,7R)-3-ethylidene-7-methylnon-8-yn-2-yl]-7-fluoroocta-3,5,7-triene-1,6-diamine is sourced from PubChem (CID 146204446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).