trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[7-(4-phenylphenyl)heptylcarbamoylamino]butyl]azanium

C31H48N3O3+ — CID 75059079

IUPACtrimethyl-[4-(2-methylpropoxy)-4-oxo-2-[7-(4-phenylphenyl)heptylcarbamoylamino]butyl]azanium
SMILESCC(C)COC(=O)CC(C[N+](C)(C)C)NC(=O)NCCCCCCCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H47N3O3/c1-25(2)24-37-30(35)22-29(23-34(3,4)5)33-31(36)32-21-13-8-6-7-10-14-26-17-19-28(20-18-26)27-15-11-9-12-16-27/h9,11-12,15-20,25,29H,6-8,10,13-14,21-24H2,1-5H3,(H-,32,33,36)/p+1
InChIKeyAQYXVBKIWBOONP-UHFFFAOYSA-O
MW510.74 g/mol
LogP5.81
Rot. Bonds16

About trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[7-(4-phenylphenyl)heptylcarbamoylamino]butyl]azanium

trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[7-(4-phenylphenyl)heptylcarbamoylamino]butyl]azanium (PubChem CID 75059079) has the molecular formula C31H48N3O3+ and a molecular weight of 510.74 g/mol. Its IUPAC name is trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[7-(4-phenylphenyl)heptylcarbamoylamino]butyl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-(2-methylpropoxy)-4-oxo-2-[7-(4-phenylphenyl)heptylcarbamoylamino]butyl]azanium
PubChem CID75059079
Molecular FormulaC31H48N3O3+
Molecular Weight510.74 g/mol
Exact Mass510.37
IUPAC Nametrimethyl-[4-(2-methylpropoxy)-4-oxo-2-[7-(4-phenylphenyl)heptylcarbamoylamino]butyl]azanium
SMILESCC(C)COC(=O)CC(C[N+](C)(C)C)NC(=O)NCCCCCCCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H47N3O3/c1-25(2)24-37-30(35)22-29(23-34(3,4)5)33-31(36)32-21-13-8-6-7-10-14-26-17-19-28(20-18-26)27-15-11-9-12-16-27/h9,11-12,15-20,25,29H,6-8,10,13-14,21-24H2,1-5H3,(H-,32,33,36)/p+1
InChIKeyAQYXVBKIWBOONP-UHFFFAOYSA-O
XLogP5.81
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.74
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium
CID 44629010
[(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium;ethane
CID 143927416
[3-carboxy-2-(11-phenylundecanoylamino)propyl]-trimethylazanium
CID 68994195
[(2R)-3-carboxy-2-(heptylcarbamoylamino)propyl]-trimethylazanium
CID 10924625
[(2S)-3-carboxy-2-(undecylcarbamoylamino)propyl]-trimethylazanium
CID 11187448
[(3R)-3-carboxy-5-methyl-2-[6-(4-phenylbutoxy)hexylcarbamoylamino]hexyl]-trimethylazanium formate
CID 67415565
1-(4-phenylbutyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea
CID 108878945
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-phenylphenyl)acetate
CID 2099230
trimethyl-[(2R)-4-oxo-2-[(4-pentylphenyl)sulfonylamino]-4-phenylmethoxybutyl]azanium
CID 68744071
2-methylpropyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 144792682
2-[[(2R)-2,3-bis[8-(4-phenylphenyl)octanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 100939639
N-butyl-8-(4-phenylphenyl)octanamide
CID 152778485

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[7-(4-phenylphenyl)heptylcarbamoylamino]butyl]azanium?
The IUPAC name of trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[7-(4-phenylphenyl)heptylcarbamoylamino]butyl]azanium (CID 75059079) is trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[7-(4-phenylphenyl)heptylcarbamoylamino]butyl]azanium.
What is the SMILES notation for trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[7-(4-phenylphenyl)heptylcarbamoylamino]butyl]azanium?
The canonical SMILES for trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[7-(4-phenylphenyl)heptylcarbamoylamino]butyl]azanium is CC(C)COC(=O)CC(C[N+](C)(C)C)NC(=O)NCCCCCCCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[7-(4-phenylphenyl)heptylcarbamoylamino]butyl]azanium?
The InChIKey is AQYXVBKIWBOONP-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H47N3O3/c1-25(2)24-37-30(35)22-29(23-34(3,4)5)33-31(36)32-21-13-8-6-7-10-14-26-17-19-28(20-18-26)27-15-11-9-12-16-27/h9,11-12,15-20,25,29H,6-8,10,13-14,21-24H2,1-5H3,(H-,32,33,36)/p+1.
What are the key properties of trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[7-(4-phenylphenyl)heptylcarbamoylamino]butyl]azanium?
trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[7-(4-phenylphenyl)heptylcarbamoylamino]butyl]azanium has a molecular weight of 510.74 g/mol, XLogP of 5.81, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[7-(4-phenylphenyl)heptylcarbamoylamino]butyl]azanium is sourced from PubChem (CID 75059079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).