3-(dimethylamino)propyl-[3-[4-(2-dodecoxyphenyl)phenoxy]propyl]-dimethylazanium

C34H57N2O2+ — CID 123967100

IUPAC3-(dimethylamino)propyl-[3-[4-(2-dodecoxyphenyl)phenoxy]propyl]-dimethylazanium
SMILESCCCCCCCCCCCCOc1ccccc1-c1ccc(OCCC[N+](C)(C)CCCN(C)C)cc1
InChIInChI=1S/C34H57N2O2/c1-6-7-8-9-10-11-12-13-14-17-29-38-34-21-16-15-20-33(34)31-22-24-32(25-23-31)37-30-19-28-36(4,5)27-18-26-35(2)3/h15-16,20-25H,6-14,17-19,26-30H2,1-5H3/q+1
InChIKeyYOPJPWDKLFSFIQ-UHFFFAOYSA-N
MW525.84 g/mol
LogP8.45
Rot. Bonds22

About 3-(dimethylamino)propyl-[3-[4-(2-dodecoxyphenyl)phenoxy]propyl]-dimethylazanium

3-(dimethylamino)propyl-[3-[4-(2-dodecoxyphenyl)phenoxy]propyl]-dimethylazanium (PubChem CID 123967100) has the molecular formula C34H57N2O2+ and a molecular weight of 525.84 g/mol. Its IUPAC name is 3-(dimethylamino)propyl-[3-[4-(2-dodecoxyphenyl)phenoxy]propyl]-dimethylazanium.

Molecular Properties

Compound Name3-(dimethylamino)propyl-[3-[4-(2-dodecoxyphenyl)phenoxy]propyl]-dimethylazanium
PubChem CID123967100
Molecular FormulaC34H57N2O2+
Molecular Weight525.84 g/mol
Exact Mass525.44
IUPAC Name3-(dimethylamino)propyl-[3-[4-(2-dodecoxyphenyl)phenoxy]propyl]-dimethylazanium
SMILESCCCCCCCCCCCCOc1ccccc1-c1ccc(OCCC[N+](C)(C)CCCN(C)C)cc1
InChIInChI=1S/C34H57N2O2/c1-6-7-8-9-10-11-12-13-14-17-29-38-34-21-16-15-20-33(34)31-22-24-32(25-23-31)37-30-19-28-36(4,5)27-18-26-35(2)3/h15-16,20-25H,6-14,17-19,26-30H2,1-5H3/q+1
InChIKeyYOPJPWDKLFSFIQ-UHFFFAOYSA-N
XLogP8.45
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.84
LogP ≤ 58.45
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-octadecoxy-2-phenylbenzene
CID 70983974
N,N-dimethyl-4-(2-phenylphenoxy)butan-1-amine
CID 2182223
1-pentoxy-2-(4-phenylphenyl)benzene
CID 173284868
N,N-dimethyl-3-(2-phenylphenoxy)propan-1-amine
CID 2184471
N,N-dimethyl-8-(4-phenylphenoxy)octan-1-amine
CID 21281384
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
3-(4-heptoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865649
dimethyl-(2-phenoxyethyl)-tetradecylazanium bromide
CID 175368391
dodecyl-dimethyl-(2-phenoxyethyl)azanium fluoride
CID 25008457
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
4-(2-nonoxyphenyl)benzamide
CID 67822371

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl-[3-[4-(2-dodecoxyphenyl)phenoxy]propyl]-dimethylazanium?
The IUPAC name of 3-(dimethylamino)propyl-[3-[4-(2-dodecoxyphenyl)phenoxy]propyl]-dimethylazanium (CID 123967100) is 3-(dimethylamino)propyl-[3-[4-(2-dodecoxyphenyl)phenoxy]propyl]-dimethylazanium.
What is the SMILES notation for 3-(dimethylamino)propyl-[3-[4-(2-dodecoxyphenyl)phenoxy]propyl]-dimethylazanium?
The canonical SMILES for 3-(dimethylamino)propyl-[3-[4-(2-dodecoxyphenyl)phenoxy]propyl]-dimethylazanium is CCCCCCCCCCCCOc1ccccc1-c1ccc(OCCC[N+](C)(C)CCCN(C)C)cc1.
What is the InChIKey of 3-(dimethylamino)propyl-[3-[4-(2-dodecoxyphenyl)phenoxy]propyl]-dimethylazanium?
The InChIKey is YOPJPWDKLFSFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H57N2O2/c1-6-7-8-9-10-11-12-13-14-17-29-38-34-21-16-15-20-33(34)31-22-24-32(25-23-31)37-30-19-28-36(4,5)27-18-26-35(2)3/h15-16,20-25H,6-14,17-19,26-30H2,1-5H3/q+1.
What are the key properties of 3-(dimethylamino)propyl-[3-[4-(2-dodecoxyphenyl)phenoxy]propyl]-dimethylazanium?
3-(dimethylamino)propyl-[3-[4-(2-dodecoxyphenyl)phenoxy]propyl]-dimethylazanium has a molecular weight of 525.84 g/mol, XLogP of 8.45, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl-[3-[4-(2-dodecoxyphenyl)phenoxy]propyl]-dimethylazanium is sourced from PubChem (CID 123967100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).