(3E,5E,7E,9Z,11E)-7,11-di(ethylidene)-9-[2-(1-fluorocyclohexyl)ethyl]-6,13-dimethyl-12-prop-1-en-2-yltetradeca-1,3,5,9,12-pentaen-3-amine

C31H46FN — CID 135295132

IUPAC(3E,5E,7E,9Z,11E)-7,11-di(ethylidene)-9-[2-(1-fluorocyclohexyl)ethyl]-6,13-dimethyl-12-prop-1-en-2-yltetradeca-1,3,5,9,12-pentaen-3-amine
SMILESC=C/C(N)=C\C=C(C)\C(=C\C)C/C(=C\C(=C/C)C(C(=C)C)=C(C)C)CCC1(F)CCCCC1
InChIInChI=1S/C31H46FN/c1-9-27(25(8)15-16-29(33)11-3)21-26(17-20-31(32)18-13-12-14-19-31)22-28(10-2)30(23(4)5)24(6)7/h9-11,15-16,22H,3-4,12-14,17-21,33H2,1-2,5-8H3/b25-15+,26-22-,27-9+,28-10+,29-16+
InChIKeyAWUOPGTUFZKCET-RROPXISTSA-N
MW451.71 g/mol
LogP9.54
Rot. Bonds11

About (3E,5E,7E,9Z,11E)-7,11-di(ethylidene)-9-[2-(1-fluorocyclohexyl)ethyl]-6,13-dimethyl-12-prop-1-en-2-yltetradeca-1,3,5,9,12-pentaen-3-amine

(3E,5E,7E,9Z,11E)-7,11-di(ethylidene)-9-[2-(1-fluorocyclohexyl)ethyl]-6,13-dimethyl-12-prop-1-en-2-yltetradeca-1,3,5,9,12-pentaen-3-amine (PubChem CID 135295132) has the molecular formula C31H46FN and a molecular weight of 451.71 g/mol. Its IUPAC name is (3E,5E,7E,9Z,11E)-7,11-di(ethylidene)-9-[2-(1-fluorocyclohexyl)ethyl]-6,13-dimethyl-12-prop-1-en-2-yltetradeca-1,3,5,9,12-pentaen-3-amine.

Molecular Properties

Compound Name(3E,5E,7E,9Z,11E)-7,11-di(ethylidene)-9-[2-(1-fluorocyclohexyl)ethyl]-6,13-dimethyl-12-prop-1-en-2-yltetradeca-1,3,5,9,12-pentaen-3-amine
PubChem CID135295132
Molecular FormulaC31H46FN
Molecular Weight451.71 g/mol
Exact Mass451.36
IUPAC Name(3E,5E,7E,9Z,11E)-7,11-di(ethylidene)-9-[2-(1-fluorocyclohexyl)ethyl]-6,13-dimethyl-12-prop-1-en-2-yltetradeca-1,3,5,9,12-pentaen-3-amine
SMILESC=C/C(N)=C\C=C(C)\C(=C\C)C/C(=C\C(=C/C)C(C(=C)C)=C(C)C)CCC1(F)CCCCC1
InChIInChI=1S/C31H46FN/c1-9-27(25(8)15-16-29(33)11-3)21-26(17-20-31(32)18-13-12-14-19-31)22-28(10-2)30(23(4)5)24(6)7/h9-11,15-16,22H,3-4,12-14,17-21,33H2,1-2,5-8H3/b25-15+,26-22-,27-9+,28-10+,29-16+
InChIKeyAWUOPGTUFZKCET-RROPXISTSA-N
XLogP9.54
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.71
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E,5E,7E,9Z,11E)-7,11-di(ethylidene)-9-[2-(1-fluorocyclohexyl)ethyl]-6,13-dimethyl-12-prop-1-en-2-yltetradeca-1,3,5,9,12-pentaen-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,9Z,11E)-7,11-di(ethylidene)-9-[2-(1-fluorocyclohexyl)ethyl]-6,13-dimethyl-12-prop-1-en-2-yltetradeca-1,3,5,9,12-pentaen-3-amine?
The IUPAC name of (3E,5E,7E,9Z,11E)-7,11-di(ethylidene)-9-[2-(1-fluorocyclohexyl)ethyl]-6,13-dimethyl-12-prop-1-en-2-yltetradeca-1,3,5,9,12-pentaen-3-amine (CID 135295132) is (3E,5E,7E,9Z,11E)-7,11-di(ethylidene)-9-[2-(1-fluorocyclohexyl)ethyl]-6,13-dimethyl-12-prop-1-en-2-yltetradeca-1,3,5,9,12-pentaen-3-amine.
What is the SMILES notation for (3E,5E,7E,9Z,11E)-7,11-di(ethylidene)-9-[2-(1-fluorocyclohexyl)ethyl]-6,13-dimethyl-12-prop-1-en-2-yltetradeca-1,3,5,9,12-pentaen-3-amine?
The canonical SMILES for (3E,5E,7E,9Z,11E)-7,11-di(ethylidene)-9-[2-(1-fluorocyclohexyl)ethyl]-6,13-dimethyl-12-prop-1-en-2-yltetradeca-1,3,5,9,12-pentaen-3-amine is C=C/C(N)=C\C=C(C)\C(=C\C)C/C(=C\C(=C/C)C(C(=C)C)=C(C)C)CCC1(F)CCCCC1.
What is the InChIKey of (3E,5E,7E,9Z,11E)-7,11-di(ethylidene)-9-[2-(1-fluorocyclohexyl)ethyl]-6,13-dimethyl-12-prop-1-en-2-yltetradeca-1,3,5,9,12-pentaen-3-amine?
The InChIKey is AWUOPGTUFZKCET-RROPXISTSA-N. The full InChI is InChI=1S/C31H46FN/c1-9-27(25(8)15-16-29(33)11-3)21-26(17-20-31(32)18-13-12-14-19-31)22-28(10-2)30(23(4)5)24(6)7/h9-11,15-16,22H,3-4,12-14,17-21,33H2,1-2,5-8H3/b25-15+,26-22-,27-9+,28-10+,29-16+.
What are the key properties of (3E,5E,7E,9Z,11E)-7,11-di(ethylidene)-9-[2-(1-fluorocyclohexyl)ethyl]-6,13-dimethyl-12-prop-1-en-2-yltetradeca-1,3,5,9,12-pentaen-3-amine?
(3E,5E,7E,9Z,11E)-7,11-di(ethylidene)-9-[2-(1-fluorocyclohexyl)ethyl]-6,13-dimethyl-12-prop-1-en-2-yltetradeca-1,3,5,9,12-pentaen-3-amine has a molecular weight of 451.71 g/mol, XLogP of 9.54, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,9Z,11E)-7,11-di(ethylidene)-9-[2-(1-fluorocyclohexyl)ethyl]-6,13-dimethyl-12-prop-1-en-2-yltetradeca-1,3,5,9,12-pentaen-3-amine is sourced from PubChem (CID 135295132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).