[(2S)-2-(dimethylamino)-3-phenylpropyl]-dimethyl-[8-(4-phenylmethoxyphenoxy)octyl]azanium

C34H49N2O2+ — CID 59989698

IUPAC[(2S)-2-(dimethylamino)-3-phenylpropyl]-dimethyl-[8-(4-phenylmethoxyphenoxy)octyl]azanium
SMILESCN(C)[C@@H](Cc1ccccc1)C[N+](C)(C)CCCCCCCCOc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C34H49N2O2/c1-35(2)32(27-30-17-11-9-12-18-30)28-36(3,4)25-15-7-5-6-8-16-26-37-33-21-23-34(24-22-33)38-29-31-19-13-10-14-20-31/h9-14,17-24,32H,5-8,15-16,25-29H2,1-4H3/q+1/t32-/m0/s1
InChIKeyFGGQKMZXGYDYGI-YTTGMZPUSA-N
MW517.78 g/mol
LogP7.23
Rot. Bonds18

About [(2S)-2-(dimethylamino)-3-phenylpropyl]-dimethyl-[8-(4-phenylmethoxyphenoxy)octyl]azanium

[(2S)-2-(dimethylamino)-3-phenylpropyl]-dimethyl-[8-(4-phenylmethoxyphenoxy)octyl]azanium (PubChem CID 59989698) has the molecular formula C34H49N2O2+ and a molecular weight of 517.78 g/mol. Its IUPAC name is [(2S)-2-(dimethylamino)-3-phenylpropyl]-dimethyl-[8-(4-phenylmethoxyphenoxy)octyl]azanium.

Molecular Properties

Compound Name[(2S)-2-(dimethylamino)-3-phenylpropyl]-dimethyl-[8-(4-phenylmethoxyphenoxy)octyl]azanium
PubChem CID59989698
Molecular FormulaC34H49N2O2+
Molecular Weight517.78 g/mol
Exact Mass517.38
IUPAC Name[(2S)-2-(dimethylamino)-3-phenylpropyl]-dimethyl-[8-(4-phenylmethoxyphenoxy)octyl]azanium
SMILESCN(C)[C@@H](Cc1ccccc1)C[N+](C)(C)CCCCCCCCOc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C34H49N2O2/c1-35(2)32(27-30-17-11-9-12-18-30)28-36(3,4)25-15-7-5-6-8-16-26-37-33-21-23-34(24-22-33)38-29-31-19-13-10-14-20-31/h9-14,17-24,32H,5-8,15-16,25-29H2,1-4H3/q+1/t32-/m0/s1
InChIKeyFGGQKMZXGYDYGI-YTTGMZPUSA-N
XLogP7.23
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.78
LogP ≤ 57.23
H-Bond Donors ≤ 50
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

1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
8-(4-phenylmethoxyphenoxy)octylazanium
CID 142204754
1-(8-bromooctoxy)-4-phenylmethoxybenzene
CID 86051798
8-(4-phenylmethoxyphenoxy)octan-1-amine
CID 16720538
[3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide
CID 85105364
1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene
CID 158329234
1-phenylmethoxy-4-propoxybenzene
CID 10728874
2-(dimethylamino)ethyl-dimethyl-[(4-phenylmethoxyphenyl)methyl]azanium chloride
CID 11393933
N-methyl-N-[7-(4-phenylmethoxyphenoxy)heptyl]cyclohexanamine
CID 54113612
8-(4-phenylmethoxyphenoxy)octyl 2-[4-chlorobutyl(methyl)amino]-3-phenylpropanoate;hydrochloride
CID 10121778
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(dimethylamino)-3-phenylpropyl]-dimethyl-[8-(4-phenylmethoxyphenoxy)octyl]azanium?
The IUPAC name of [(2S)-2-(dimethylamino)-3-phenylpropyl]-dimethyl-[8-(4-phenylmethoxyphenoxy)octyl]azanium (CID 59989698) is [(2S)-2-(dimethylamino)-3-phenylpropyl]-dimethyl-[8-(4-phenylmethoxyphenoxy)octyl]azanium.
What is the SMILES notation for [(2S)-2-(dimethylamino)-3-phenylpropyl]-dimethyl-[8-(4-phenylmethoxyphenoxy)octyl]azanium?
The canonical SMILES for [(2S)-2-(dimethylamino)-3-phenylpropyl]-dimethyl-[8-(4-phenylmethoxyphenoxy)octyl]azanium is CN(C)[C@@H](Cc1ccccc1)C[N+](C)(C)CCCCCCCCOc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [(2S)-2-(dimethylamino)-3-phenylpropyl]-dimethyl-[8-(4-phenylmethoxyphenoxy)octyl]azanium?
The InChIKey is FGGQKMZXGYDYGI-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H49N2O2/c1-35(2)32(27-30-17-11-9-12-18-30)28-36(3,4)25-15-7-5-6-8-16-26-37-33-21-23-34(24-22-33)38-29-31-19-13-10-14-20-31/h9-14,17-24,32H,5-8,15-16,25-29H2,1-4H3/q+1/t32-/m0/s1.
What are the key properties of [(2S)-2-(dimethylamino)-3-phenylpropyl]-dimethyl-[8-(4-phenylmethoxyphenoxy)octyl]azanium?
[(2S)-2-(dimethylamino)-3-phenylpropyl]-dimethyl-[8-(4-phenylmethoxyphenoxy)octyl]azanium has a molecular weight of 517.78 g/mol, XLogP of 7.23, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(dimethylamino)-3-phenylpropyl]-dimethyl-[8-(4-phenylmethoxyphenoxy)octyl]azanium is sourced from PubChem (CID 59989698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).