(3Z,5Z,6E,9Z,11E)-11-N-butan-2-yl-5-[2-(2-fluoroethoxy)ethylidene]-8-methylidenetrideca-1,3,6,9,11-pentaene-2,11-diamine

C22H33FN2O — CID 167046260

IUPAC(3Z,5Z,6E,9Z,11E)-11-N-butan-2-yl-5-[2-(2-fluoroethoxy)ethylidene]-8-methylidenetrideca-1,3,6,9,11-pentaene-2,11-diamine
SMILESC=C(N)/C=C\C(=C/COCCF)\C=C\C(=C)/C=C\C(=C/C)NC(C)CC
InChIInChI=1S/C22H33FN2O/c1-6-20(5)25-22(7-2)13-9-18(3)8-11-21(12-10-19(4)24)14-16-26-17-15-23/h7-14,20,25H,3-4,6,15-17,24H2,1-2,5H3/b11-8+,12-10-,13-9-,21-14-,22-7+
InChIKeyYPYFOYOMMQTTHO-STSXMZBJSA-N
MW360.52 g/mol
LogP4.89
Rot. Bonds13

About (3Z,5Z,6E,9Z,11E)-11-N-butan-2-yl-5-[2-(2-fluoroethoxy)ethylidene]-8-methylidenetrideca-1,3,6,9,11-pentaene-2,11-diamine

(3Z,5Z,6E,9Z,11E)-11-N-butan-2-yl-5-[2-(2-fluoroethoxy)ethylidene]-8-methylidenetrideca-1,3,6,9,11-pentaene-2,11-diamine (PubChem CID 167046260) has the molecular formula C22H33FN2O and a molecular weight of 360.52 g/mol. Its IUPAC name is (3Z,5Z,6E,9Z,11E)-11-N-butan-2-yl-5-[2-(2-fluoroethoxy)ethylidene]-8-methylidenetrideca-1,3,6,9,11-pentaene-2,11-diamine.

Molecular Properties

Compound Name(3Z,5Z,6E,9Z,11E)-11-N-butan-2-yl-5-[2-(2-fluoroethoxy)ethylidene]-8-methylidenetrideca-1,3,6,9,11-pentaene-2,11-diamine
PubChem CID167046260
Molecular FormulaC22H33FN2O
Molecular Weight360.52 g/mol
Exact Mass360.26
IUPAC Name(3Z,5Z,6E,9Z,11E)-11-N-butan-2-yl-5-[2-(2-fluoroethoxy)ethylidene]-8-methylidenetrideca-1,3,6,9,11-pentaene-2,11-diamine
SMILESC=C(N)/C=C\C(=C/COCCF)\C=C\C(=C)/C=C\C(=C/C)NC(C)CC
InChIInChI=1S/C22H33FN2O/c1-6-20(5)25-22(7-2)13-9-18(3)8-11-21(12-10-19(4)24)14-16-26-17-15-23/h7-14,20,25H,3-4,6,15-17,24H2,1-2,5H3/b11-8+,12-10-,13-9-,21-14-,22-7+
InChIKeyYPYFOYOMMQTTHO-STSXMZBJSA-N
XLogP4.89
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z,6E,9Z,11E)-11-N-butan-2-yl-5-[2-(2-fluoroethoxy)ethylidene]-8-methylidenetrideca-1,3,6,9,11-pentaene-2,11-diamine?
The IUPAC name of (3Z,5Z,6E,9Z,11E)-11-N-butan-2-yl-5-[2-(2-fluoroethoxy)ethylidene]-8-methylidenetrideca-1,3,6,9,11-pentaene-2,11-diamine (CID 167046260) is (3Z,5Z,6E,9Z,11E)-11-N-butan-2-yl-5-[2-(2-fluoroethoxy)ethylidene]-8-methylidenetrideca-1,3,6,9,11-pentaene-2,11-diamine.
What is the SMILES notation for (3Z,5Z,6E,9Z,11E)-11-N-butan-2-yl-5-[2-(2-fluoroethoxy)ethylidene]-8-methylidenetrideca-1,3,6,9,11-pentaene-2,11-diamine?
The canonical SMILES for (3Z,5Z,6E,9Z,11E)-11-N-butan-2-yl-5-[2-(2-fluoroethoxy)ethylidene]-8-methylidenetrideca-1,3,6,9,11-pentaene-2,11-diamine is C=C(N)/C=C\C(=C/COCCF)\C=C\C(=C)/C=C\C(=C/C)NC(C)CC.
What is the InChIKey of (3Z,5Z,6E,9Z,11E)-11-N-butan-2-yl-5-[2-(2-fluoroethoxy)ethylidene]-8-methylidenetrideca-1,3,6,9,11-pentaene-2,11-diamine?
The InChIKey is YPYFOYOMMQTTHO-STSXMZBJSA-N. The full InChI is InChI=1S/C22H33FN2O/c1-6-20(5)25-22(7-2)13-9-18(3)8-11-21(12-10-19(4)24)14-16-26-17-15-23/h7-14,20,25H,3-4,6,15-17,24H2,1-2,5H3/b11-8+,12-10-,13-9-,21-14-,22-7+.
What are the key properties of (3Z,5Z,6E,9Z,11E)-11-N-butan-2-yl-5-[2-(2-fluoroethoxy)ethylidene]-8-methylidenetrideca-1,3,6,9,11-pentaene-2,11-diamine?
(3Z,5Z,6E,9Z,11E)-11-N-butan-2-yl-5-[2-(2-fluoroethoxy)ethylidene]-8-methylidenetrideca-1,3,6,9,11-pentaene-2,11-diamine has a molecular weight of 360.52 g/mol, XLogP of 4.89, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z,6E,9Z,11E)-11-N-butan-2-yl-5-[2-(2-fluoroethoxy)ethylidene]-8-methylidenetrideca-1,3,6,9,11-pentaene-2,11-diamine is sourced from PubChem (CID 167046260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).