[1-[1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-3-(trifluoromethyl)pentyl]-methyl-methylideneazanium

C24H33F3N3O3+ — CID 123335648

IUPAC[1-[1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-3-(trifluoromethyl)pentyl]-methyl-methylideneazanium
SMILESC=[N+](C)C(CC(CC)C(F)(F)F)c1ccc2c(c1)N(C(=O)C1CCCO1)CC(C)N2C(C)=O
InChIInChI=1S/C24H33F3N3O3/c1-6-18(24(25,26)27)13-20(28(4)5)17-9-10-19-21(12-17)29(14-15(2)30(19)16(3)31)23(32)22-8-7-11-33-22/h9-10,12,15,18,20,22H,4,6-8,11,13-14H2,1-3,5H3/q+1
InChIKeyJIYPZSVCVDBNJV-UHFFFAOYSA-N
MW468.54 g/mol
LogP4.32
Rot. Bonds6

About [1-[1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-3-(trifluoromethyl)pentyl]-methyl-methylideneazanium

[1-[1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-3-(trifluoromethyl)pentyl]-methyl-methylideneazanium (PubChem CID 123335648) has the molecular formula C24H33F3N3O3+ and a molecular weight of 468.54 g/mol. Its IUPAC name is [1-[1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-3-(trifluoromethyl)pentyl]-methyl-methylideneazanium.

Molecular Properties

Compound Name[1-[1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-3-(trifluoromethyl)pentyl]-methyl-methylideneazanium
PubChem CID123335648
Molecular FormulaC24H33F3N3O3+
Molecular Weight468.54 g/mol
Exact Mass468.25
IUPAC Name[1-[1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-3-(trifluoromethyl)pentyl]-methyl-methylideneazanium
SMILESC=[N+](C)C(CC(CC)C(F)(F)F)c1ccc2c(c1)N(C(=O)C1CCCO1)CC(C)N2C(C)=O
InChIInChI=1S/C24H33F3N3O3/c1-6-18(24(25,26)27)13-20(28(4)5)17-9-10-19-21(12-17)29(14-15(2)30(19)16(3)31)23(32)22-8-7-11-33-22/h9-10,12,15,18,20,22H,4,6-8,11,13-14H2,1-3,5H3/q+1
InChIKeyJIYPZSVCVDBNJV-UHFFFAOYSA-N
XLogP4.32
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-3-(trifluoromethyl)pentyl]-methyl-methylideneazanium?
The IUPAC name of [1-[1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-3-(trifluoromethyl)pentyl]-methyl-methylideneazanium (CID 123335648) is [1-[1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-3-(trifluoromethyl)pentyl]-methyl-methylideneazanium.
What is the SMILES notation for [1-[1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-3-(trifluoromethyl)pentyl]-methyl-methylideneazanium?
The canonical SMILES for [1-[1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-3-(trifluoromethyl)pentyl]-methyl-methylideneazanium is C=[N+](C)C(CC(CC)C(F)(F)F)c1ccc2c(c1)N(C(=O)C1CCCO1)CC(C)N2C(C)=O.
What is the InChIKey of [1-[1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-3-(trifluoromethyl)pentyl]-methyl-methylideneazanium?
The InChIKey is JIYPZSVCVDBNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N3O3/c1-6-18(24(25,26)27)13-20(28(4)5)17-9-10-19-21(12-17)29(14-15(2)30(19)16(3)31)23(32)22-8-7-11-33-22/h9-10,12,15,18,20,22H,4,6-8,11,13-14H2,1-3,5H3/q+1.
What are the key properties of [1-[1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-3-(trifluoromethyl)pentyl]-methyl-methylideneazanium?
[1-[1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-3-(trifluoromethyl)pentyl]-methyl-methylideneazanium has a molecular weight of 468.54 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-3-(trifluoromethyl)pentyl]-methyl-methylideneazanium is sourced from PubChem (CID 123335648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).