N-[3-[4-[2-[4-[(4E,6E)-7-fluoro-4-methylocta-4,6-dienyl]-1,2-dihydropyridin-5-yl]propyl]cyclohexa-2,4-dien-1-yl]propyl]-N-methylbutan-1-amine

C31H49FN2 — CID 142017533

IUPACN-[3-[4-[2-[4-[(4E,6E)-7-fluoro-4-methylocta-4,6-dienyl]-1,2-dihydropyridin-5-yl]propyl]cyclohexa-2,4-dien-1-yl]propyl]-N-methylbutan-1-amine
SMILESCCCCN(C)CCCC1C=CC(CC(C)C2=CNCC=C2CCC/C(C)=C/C=C(\C)F)=CC1
InChIInChI=1S/C31H49FN2/c1-6-7-21-34(5)22-9-11-28-15-17-29(18-16-28)23-26(3)31-24-33-20-19-30(31)12-8-10-25(2)13-14-27(4)32/h13-15,17-19,24,26,28,33H,6-12,16,20-23H2,1-5H3/b25-13+,27-14+
InChIKeyQCQUYHSMXGGQAF-OJYWUNGCSA-N
MW468.75 g/mol
LogP8.43
Rot. Bonds15

About N-[3-[4-[2-[4-[(4E,6E)-7-fluoro-4-methylocta-4,6-dienyl]-1,2-dihydropyridin-5-yl]propyl]cyclohexa-2,4-dien-1-yl]propyl]-N-methylbutan-1-amine

N-[3-[4-[2-[4-[(4E,6E)-7-fluoro-4-methylocta-4,6-dienyl]-1,2-dihydropyridin-5-yl]propyl]cyclohexa-2,4-dien-1-yl]propyl]-N-methylbutan-1-amine (PubChem CID 142017533) has the molecular formula C31H49FN2 and a molecular weight of 468.75 g/mol. Its IUPAC name is N-[3-[4-[2-[4-[(4E,6E)-7-fluoro-4-methylocta-4,6-dienyl]-1,2-dihydropyridin-5-yl]propyl]cyclohexa-2,4-dien-1-yl]propyl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[3-[4-[2-[4-[(4E,6E)-7-fluoro-4-methylocta-4,6-dienyl]-1,2-dihydropyridin-5-yl]propyl]cyclohexa-2,4-dien-1-yl]propyl]-N-methylbutan-1-amine
PubChem CID142017533
Molecular FormulaC31H49FN2
Molecular Weight468.75 g/mol
Exact Mass468.39
IUPAC NameN-[3-[4-[2-[4-[(4E,6E)-7-fluoro-4-methylocta-4,6-dienyl]-1,2-dihydropyridin-5-yl]propyl]cyclohexa-2,4-dien-1-yl]propyl]-N-methylbutan-1-amine
SMILESCCCCN(C)CCCC1C=CC(CC(C)C2=CNCC=C2CCC/C(C)=C/C=C(\C)F)=CC1
InChIInChI=1S/C31H49FN2/c1-6-7-21-34(5)22-9-11-28-15-17-29(18-16-28)23-26(3)31-24-33-20-19-30(31)12-8-10-25(2)13-14-27(4)32/h13-15,17-19,24,26,28,33H,6-12,16,20-23H2,1-5H3/b25-13+,27-14+
InChIKeyQCQUYHSMXGGQAF-OJYWUNGCSA-N
XLogP8.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.75
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-[4-[(4E,6E)-7-fluoro-4-methylocta-4,6-dienyl]-1,2-dihydropyridin-5-yl]propyl]cyclohexa-2,4-dien-1-yl]propyl]-N-methylbutan-1-amine?
The IUPAC name of N-[3-[4-[2-[4-[(4E,6E)-7-fluoro-4-methylocta-4,6-dienyl]-1,2-dihydropyridin-5-yl]propyl]cyclohexa-2,4-dien-1-yl]propyl]-N-methylbutan-1-amine (CID 142017533) is N-[3-[4-[2-[4-[(4E,6E)-7-fluoro-4-methylocta-4,6-dienyl]-1,2-dihydropyridin-5-yl]propyl]cyclohexa-2,4-dien-1-yl]propyl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[3-[4-[2-[4-[(4E,6E)-7-fluoro-4-methylocta-4,6-dienyl]-1,2-dihydropyridin-5-yl]propyl]cyclohexa-2,4-dien-1-yl]propyl]-N-methylbutan-1-amine?
The canonical SMILES for N-[3-[4-[2-[4-[(4E,6E)-7-fluoro-4-methylocta-4,6-dienyl]-1,2-dihydropyridin-5-yl]propyl]cyclohexa-2,4-dien-1-yl]propyl]-N-methylbutan-1-amine is CCCCN(C)CCCC1C=CC(CC(C)C2=CNCC=C2CCC/C(C)=C/C=C(\C)F)=CC1.
What is the InChIKey of N-[3-[4-[2-[4-[(4E,6E)-7-fluoro-4-methylocta-4,6-dienyl]-1,2-dihydropyridin-5-yl]propyl]cyclohexa-2,4-dien-1-yl]propyl]-N-methylbutan-1-amine?
The InChIKey is QCQUYHSMXGGQAF-OJYWUNGCSA-N. The full InChI is InChI=1S/C31H49FN2/c1-6-7-21-34(5)22-9-11-28-15-17-29(18-16-28)23-26(3)31-24-33-20-19-30(31)12-8-10-25(2)13-14-27(4)32/h13-15,17-19,24,26,28,33H,6-12,16,20-23H2,1-5H3/b25-13+,27-14+.
What are the key properties of N-[3-[4-[2-[4-[(4E,6E)-7-fluoro-4-methylocta-4,6-dienyl]-1,2-dihydropyridin-5-yl]propyl]cyclohexa-2,4-dien-1-yl]propyl]-N-methylbutan-1-amine?
N-[3-[4-[2-[4-[(4E,6E)-7-fluoro-4-methylocta-4,6-dienyl]-1,2-dihydropyridin-5-yl]propyl]cyclohexa-2,4-dien-1-yl]propyl]-N-methylbutan-1-amine has a molecular weight of 468.75 g/mol, XLogP of 8.43, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-[4-[(4E,6E)-7-fluoro-4-methylocta-4,6-dienyl]-1,2-dihydropyridin-5-yl]propyl]cyclohexa-2,4-dien-1-yl]propyl]-N-methylbutan-1-amine is sourced from PubChem (CID 142017533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).