[2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate

C25H37F3N3O4+ — CID 87183333

IUPAC[2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate
SMILESCCCCCCCCc1ccc(NC(=O)NC2(CC(=O)OC(=O)C(F)(F)F)CC[N+](C)(C)C2)cc1
InChIInChI=1S/C25H36F3N3O4/c1-4-5-6-7-8-9-10-19-11-13-20(14-12-19)29-23(34)30-24(15-16-31(2,3)18-24)17-21(32)35-22(33)25(26,27)28/h11-14H,4-10,15-18H2,1-3H3,(H-,29,30,34)/p+1
InChIKeyLYFHTKUWYPLHBE-UHFFFAOYSA-O
MW500.58 g/mol
LogP4.95
Rot. Bonds11

About [2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate

[2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate (PubChem CID 87183333) has the molecular formula C25H37F3N3O4+ and a molecular weight of 500.58 g/mol. Its IUPAC name is [2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate
PubChem CID87183333
Molecular FormulaC25H37F3N3O4+
Molecular Weight500.58 g/mol
Exact Mass500.27
IUPAC Name[2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate
SMILESCCCCCCCCc1ccc(NC(=O)NC2(CC(=O)OC(=O)C(F)(F)F)CC[N+](C)(C)C2)cc1
InChIInChI=1S/C25H36F3N3O4/c1-4-5-6-7-8-9-10-19-11-13-20(14-12-19)29-23(34)30-24(15-16-31(2,3)18-24)17-21(32)35-22(33)25(26,27)28/h11-14H,4-10,15-18H2,1-3H3,(H-,29,30,34)/p+1
InChIKeyLYFHTKUWYPLHBE-UHFFFAOYSA-O
XLogP4.95
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-hydroxyprop-2-enyl)-1,1-dimethylazetidin-1-ium-3-yl]-3-(4-octylphenyl)urea
CID 58109942
1-(1,1-dimethylpiperidin-1-ium-4-yl)-3-(4-octylphenyl)urea;2,2,2-trifluoroacetate
CID 68847192
1-[1,1-dimethyl-4-(4-pentylanilino)piperidin-1-ium-4-yl]propan-2-one
CID 71030102
[2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate
CID 87183328
1-(4-heptylphenyl)-3-propylurea
CID 142021842
N-(4-heptylphenyl)heptanamide
CID 101077737
1-(2-chloroethyl)-3-(4-decylphenyl)urea
CID 10382534
1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 27255794
N-(4-dodecylphenyl)-4-fluoro-2,2-bis(2-fluoroacetyl)-3-oxobutanamide
CID 87502156
2-[1,1-dimethyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-1-ium-4-yl]acetate
CID 71463291
carbanide;2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-3-yl]acetic acid;2-[1,1-dimethyl-4-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-4-yl]acetic acid;2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetic acid;trimethyl-[(2R)-4-oxo-2-[(3-phenoxyphenyl)carbamoylamino]pentyl]azanium
CID 159345446
N-(4-dodecylphenyl)-2-methylprop-2-enamide
CID 58819798

Frequently Asked Questions

What is the IUPAC name of [2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate (CID 87183333) is [2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate is CCCCCCCCc1ccc(NC(=O)NC2(CC(=O)OC(=O)C(F)(F)F)CC[N+](C)(C)C2)cc1.
What is the InChIKey of [2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is LYFHTKUWYPLHBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H36F3N3O4/c1-4-5-6-7-8-9-10-19-11-13-20(14-12-19)29-23(34)30-24(15-16-31(2,3)18-24)17-21(32)35-22(33)25(26,27)28/h11-14H,4-10,15-18H2,1-3H3,(H-,29,30,34)/p+1.
What are the key properties of [2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate?
[2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 500.58 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87183333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).