N-[2-[(3Z)-3-[(2E)-2-fluoropenta-2,4-dienylidene]-2,6-dihydro-1H-pyridin-4-yl]ethyl]henicos-1-en-2-amine

C33H57FN2 — CID 137414330

IUPACN-[2-[(3Z)-3-[(2E)-2-fluoropenta-2,4-dienylidene]-2,6-dihydro-1H-pyridin-4-yl]ethyl]henicos-1-en-2-amine
SMILESC=C/C=C(F)\C=C1/CNCC=C1CCNC(=C)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C33H57FN2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30(3)36-27-25-31-24-26-35-29-32(31)28-33(34)22-5-2/h5,22,24,28,35-36H,2-4,6-21,23,25-27,29H2,1H3/b32-28+,33-22+
InChIKeyMZRPZZBUVDWRLO-SZXYFSMISA-N
MW500.83 g/mol
LogP10.02
Rot. Bonds24

About N-[2-[(3Z)-3-[(2E)-2-fluoropenta-2,4-dienylidene]-2,6-dihydro-1H-pyridin-4-yl]ethyl]henicos-1-en-2-amine

N-[2-[(3Z)-3-[(2E)-2-fluoropenta-2,4-dienylidene]-2,6-dihydro-1H-pyridin-4-yl]ethyl]henicos-1-en-2-amine (PubChem CID 137414330) has the molecular formula C33H57FN2 and a molecular weight of 500.83 g/mol. Its IUPAC name is N-[2-[(3Z)-3-[(2E)-2-fluoropenta-2,4-dienylidene]-2,6-dihydro-1H-pyridin-4-yl]ethyl]henicos-1-en-2-amine.

Molecular Properties

Compound NameN-[2-[(3Z)-3-[(2E)-2-fluoropenta-2,4-dienylidene]-2,6-dihydro-1H-pyridin-4-yl]ethyl]henicos-1-en-2-amine
PubChem CID137414330
Molecular FormulaC33H57FN2
Molecular Weight500.83 g/mol
Exact Mass500.45
IUPAC NameN-[2-[(3Z)-3-[(2E)-2-fluoropenta-2,4-dienylidene]-2,6-dihydro-1H-pyridin-4-yl]ethyl]henicos-1-en-2-amine
SMILESC=C/C=C(F)\C=C1/CNCC=C1CCNC(=C)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C33H57FN2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30(3)36-27-25-31-24-26-35-29-32(31)28-33(34)22-5-2/h5,22,24,28,35-36H,2-4,6-21,23,25-27,29H2,1H3/b32-28+,33-22+
InChIKeyMZRPZZBUVDWRLO-SZXYFSMISA-N
XLogP10.02
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.83
LogP ≤ 510.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 N-[2-[(3Z)-3-[(2E)-2-fluoropenta-2,4-dienylidene]-2,6-dihydro-1H-pyridin-4-yl]ethyl]henicos-1-en-2-amine?
The IUPAC name of N-[2-[(3Z)-3-[(2E)-2-fluoropenta-2,4-dienylidene]-2,6-dihydro-1H-pyridin-4-yl]ethyl]henicos-1-en-2-amine (CID 137414330) is N-[2-[(3Z)-3-[(2E)-2-fluoropenta-2,4-dienylidene]-2,6-dihydro-1H-pyridin-4-yl]ethyl]henicos-1-en-2-amine.
What is the SMILES notation for N-[2-[(3Z)-3-[(2E)-2-fluoropenta-2,4-dienylidene]-2,6-dihydro-1H-pyridin-4-yl]ethyl]henicos-1-en-2-amine?
The canonical SMILES for N-[2-[(3Z)-3-[(2E)-2-fluoropenta-2,4-dienylidene]-2,6-dihydro-1H-pyridin-4-yl]ethyl]henicos-1-en-2-amine is C=C/C=C(F)\C=C1/CNCC=C1CCNC(=C)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[2-[(3Z)-3-[(2E)-2-fluoropenta-2,4-dienylidene]-2,6-dihydro-1H-pyridin-4-yl]ethyl]henicos-1-en-2-amine?
The InChIKey is MZRPZZBUVDWRLO-SZXYFSMISA-N. The full InChI is InChI=1S/C33H57FN2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30(3)36-27-25-31-24-26-35-29-32(31)28-33(34)22-5-2/h5,22,24,28,35-36H,2-4,6-21,23,25-27,29H2,1H3/b32-28+,33-22+.
What are the key properties of N-[2-[(3Z)-3-[(2E)-2-fluoropenta-2,4-dienylidene]-2,6-dihydro-1H-pyridin-4-yl]ethyl]henicos-1-en-2-amine?
N-[2-[(3Z)-3-[(2E)-2-fluoropenta-2,4-dienylidene]-2,6-dihydro-1H-pyridin-4-yl]ethyl]henicos-1-en-2-amine has a molecular weight of 500.83 g/mol, XLogP of 10.02, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3Z)-3-[(2E)-2-fluoropenta-2,4-dienylidene]-2,6-dihydro-1H-pyridin-4-yl]ethyl]henicos-1-en-2-amine is sourced from PubChem (CID 137414330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).