N-[(E)-4-[(4Z,6E)-8-(2-fluoro-4,6-dimethylphenyl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]but-2-en-2-yl]-5-methylheptan-3-amine

C28H42FN2+ — CID 167493342

IUPACN-[(E)-4-[(4Z,6E)-8-(2-fluoro-4,6-dimethylphenyl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]but-2-en-2-yl]-5-methylheptan-3-amine
SMILESCCC(C)CC(CC)N/C(C)=C/C/[N+]1=C(c2c(C)cc(C)cc2F)/C(C)=C\C=C/CC1
InChIInChI=1S/C28H42FN2/c1-8-20(3)18-25(9-2)30-24(7)14-16-31-15-12-10-11-13-22(5)28(31)27-23(6)17-21(4)19-26(27)29/h10-11,13-14,17,19-20,25,30H,8-9,12,15-16,18H2,1-7H3/q+1/b11-10-,22-13-,24-14+,31-28-
InChIKeyDYQFDLSLPAQNQD-BQPNCCNASA-N
MW425.66 g/mol
LogP6.86
Rot. Bonds9

About N-[(E)-4-[(4Z,6E)-8-(2-fluoro-4,6-dimethylphenyl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]but-2-en-2-yl]-5-methylheptan-3-amine

N-[(E)-4-[(4Z,6E)-8-(2-fluoro-4,6-dimethylphenyl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]but-2-en-2-yl]-5-methylheptan-3-amine (PubChem CID 167493342) has the molecular formula C28H42FN2+ and a molecular weight of 425.66 g/mol. Its IUPAC name is N-[(E)-4-[(4Z,6E)-8-(2-fluoro-4,6-dimethylphenyl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]but-2-en-2-yl]-5-methylheptan-3-amine.

Molecular Properties

Compound NameN-[(E)-4-[(4Z,6E)-8-(2-fluoro-4,6-dimethylphenyl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]but-2-en-2-yl]-5-methylheptan-3-amine
PubChem CID167493342
Molecular FormulaC28H42FN2+
Molecular Weight425.66 g/mol
Exact Mass425.33
IUPAC NameN-[(E)-4-[(4Z,6E)-8-(2-fluoro-4,6-dimethylphenyl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]but-2-en-2-yl]-5-methylheptan-3-amine
SMILESCCC(C)CC(CC)N/C(C)=C/C/[N+]1=C(c2c(C)cc(C)cc2F)/C(C)=C\C=C/CC1
InChIInChI=1S/C28H42FN2/c1-8-20(3)18-25(9-2)30-24(7)14-16-31-15-12-10-11-13-22(5)28(31)27-23(6)17-21(4)19-26(27)29/h10-11,13-14,17,19-20,25,30H,8-9,12,15-16,18H2,1-7H3/q+1/b11-10-,22-13-,24-14+,31-28-
InChIKeyDYQFDLSLPAQNQD-BQPNCCNASA-N
XLogP6.86
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.66
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-[(4Z,6E)-8-(2-fluoro-4,6-dimethylphenyl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]but-2-en-2-yl]-5-methylheptan-3-amine?
The IUPAC name of N-[(E)-4-[(4Z,6E)-8-(2-fluoro-4,6-dimethylphenyl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]but-2-en-2-yl]-5-methylheptan-3-amine (CID 167493342) is N-[(E)-4-[(4Z,6E)-8-(2-fluoro-4,6-dimethylphenyl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]but-2-en-2-yl]-5-methylheptan-3-amine.
What is the SMILES notation for N-[(E)-4-[(4Z,6E)-8-(2-fluoro-4,6-dimethylphenyl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]but-2-en-2-yl]-5-methylheptan-3-amine?
The canonical SMILES for N-[(E)-4-[(4Z,6E)-8-(2-fluoro-4,6-dimethylphenyl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]but-2-en-2-yl]-5-methylheptan-3-amine is CCC(C)CC(CC)N/C(C)=C/C/[N+]1=C(c2c(C)cc(C)cc2F)/C(C)=C\C=C/CC1.
What is the InChIKey of N-[(E)-4-[(4Z,6E)-8-(2-fluoro-4,6-dimethylphenyl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]but-2-en-2-yl]-5-methylheptan-3-amine?
The InChIKey is DYQFDLSLPAQNQD-BQPNCCNASA-N. The full InChI is InChI=1S/C28H42FN2/c1-8-20(3)18-25(9-2)30-24(7)14-16-31-15-12-10-11-13-22(5)28(31)27-23(6)17-21(4)19-26(27)29/h10-11,13-14,17,19-20,25,30H,8-9,12,15-16,18H2,1-7H3/q+1/b11-10-,22-13-,24-14+,31-28-.
What are the key properties of N-[(E)-4-[(4Z,6E)-8-(2-fluoro-4,6-dimethylphenyl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]but-2-en-2-yl]-5-methylheptan-3-amine?
N-[(E)-4-[(4Z,6E)-8-(2-fluoro-4,6-dimethylphenyl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]but-2-en-2-yl]-5-methylheptan-3-amine has a molecular weight of 425.66 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-[(4Z,6E)-8-(2-fluoro-4,6-dimethylphenyl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]but-2-en-2-yl]-5-methylheptan-3-amine is sourced from PubChem (CID 167493342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).