(2-amino-2-oxo-1-phenylethyl)-dimethyl-[2-(methylamino)-3-oxotetradecan-2-yl]azanium

C25H44N3O2+ — CID 87814145

IUPAC(2-amino-2-oxo-1-phenylethyl)-dimethyl-[2-(methylamino)-3-oxotetradecan-2-yl]azanium
SMILESCCCCCCCCCCCC(=O)C(C)(NC)[N+](C)(C)C(C(N)=O)c1ccccc1
InChIInChI=1S/C25H43N3O2/c1-6-7-8-9-10-11-12-13-17-20-22(29)25(2,27-3)28(4,5)23(24(26)30)21-18-15-14-16-19-21/h14-16,18-19,23,27H,6-13,17,20H2,1-5H3,(H-,26,30)/p+1
InChIKeyVUPDNELXQCWBGY-UHFFFAOYSA-O
MW418.65 g/mol
LogP4.72
Rot. Bonds16

About (2-amino-2-oxo-1-phenylethyl)-dimethyl-[2-(methylamino)-3-oxotetradecan-2-yl]azanium

(2-amino-2-oxo-1-phenylethyl)-dimethyl-[2-(methylamino)-3-oxotetradecan-2-yl]azanium (PubChem CID 87814145) has the molecular formula C25H44N3O2+ and a molecular weight of 418.65 g/mol. Its IUPAC name is (2-amino-2-oxo-1-phenylethyl)-dimethyl-[2-(methylamino)-3-oxotetradecan-2-yl]azanium.

Molecular Properties

Compound Name(2-amino-2-oxo-1-phenylethyl)-dimethyl-[2-(methylamino)-3-oxotetradecan-2-yl]azanium
PubChem CID87814145
Molecular FormulaC25H44N3O2+
Molecular Weight418.65 g/mol
Exact Mass418.34
IUPAC Name(2-amino-2-oxo-1-phenylethyl)-dimethyl-[2-(methylamino)-3-oxotetradecan-2-yl]azanium
SMILESCCCCCCCCCCCC(=O)C(C)(NC)[N+](C)(C)C(C(N)=O)c1ccccc1
InChIInChI=1S/C25H43N3O2/c1-6-7-8-9-10-11-12-13-17-20-22(29)25(2,27-3)28(4,5)23(24(26)30)21-18-15-14-16-19-21/h14-16,18-19,23,27H,6-13,17,20H2,1-5H3,(H-,26,30)/p+1
InChIKeyVUPDNELXQCWBGY-UHFFFAOYSA-O
XLogP4.72
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.65
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl-methyl-[(1S)-2-oxo-2-pentoxy-1-phenylethyl]azanium
CID 57069072
(1S)-2,2-difluoro-1-phenyl-1-[[(1R)-1-phenylethyl]amino]undecan-3-one
CID 11668493
methyl (2R)-2-decoxy-2-phenylacetate
CID 45114277
1-amino-1-phenylheptan-2-one
CID 116551276
2-phenylheptanamide
CID 67221214
cumene;octanoic acid
CID 174815768
(1S,2S)-1-hydroxy-2-methyl-1-phenylnonan-3-one
CID 102384202
1-amino-2-phenylundecan-3-one
CID 116566909
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
N-(2-chloro-2-phenylethyl)heptanamide
CID 114753979
N-[(1R)-1-phenylethoxy]decanamide
CID 174849050
N-(2-chloro-2-phenylethyl)decanamide
CID 114295700

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxo-1-phenylethyl)-dimethyl-[2-(methylamino)-3-oxotetradecan-2-yl]azanium?
The IUPAC name of (2-amino-2-oxo-1-phenylethyl)-dimethyl-[2-(methylamino)-3-oxotetradecan-2-yl]azanium (CID 87814145) is (2-amino-2-oxo-1-phenylethyl)-dimethyl-[2-(methylamino)-3-oxotetradecan-2-yl]azanium.
What is the SMILES notation for (2-amino-2-oxo-1-phenylethyl)-dimethyl-[2-(methylamino)-3-oxotetradecan-2-yl]azanium?
The canonical SMILES for (2-amino-2-oxo-1-phenylethyl)-dimethyl-[2-(methylamino)-3-oxotetradecan-2-yl]azanium is CCCCCCCCCCCC(=O)C(C)(NC)[N+](C)(C)C(C(N)=O)c1ccccc1.
What is the InChIKey of (2-amino-2-oxo-1-phenylethyl)-dimethyl-[2-(methylamino)-3-oxotetradecan-2-yl]azanium?
The InChIKey is VUPDNELXQCWBGY-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H43N3O2/c1-6-7-8-9-10-11-12-13-17-20-22(29)25(2,27-3)28(4,5)23(24(26)30)21-18-15-14-16-19-21/h14-16,18-19,23,27H,6-13,17,20H2,1-5H3,(H-,26,30)/p+1.
What are the key properties of (2-amino-2-oxo-1-phenylethyl)-dimethyl-[2-(methylamino)-3-oxotetradecan-2-yl]azanium?
(2-amino-2-oxo-1-phenylethyl)-dimethyl-[2-(methylamino)-3-oxotetradecan-2-yl]azanium has a molecular weight of 418.65 g/mol, XLogP of 4.72, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxo-1-phenylethyl)-dimethyl-[2-(methylamino)-3-oxotetradecan-2-yl]azanium is sourced from PubChem (CID 87814145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).