dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium tetrafluoroborate

C33H54BF4NO — CID 22342152

IUPACdimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium tetrafluoroborate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C[N+](C)(C)c2ccccc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C33H54NO.BF4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29-35-33-27-25-31(26-28-33)30-34(2,3)32-23-20-19-21-24-32;2-1(3,4)5/h19-21,23-28H,4-18,22,29-30H2,1-3H3;/q+1;-1
InChIKeyBNTLYDQPWYEQGD-UHFFFAOYSA-N
MW567.61 g/mol
LogP11.39
Rot. Bonds21

About dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium tetrafluoroborate

dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium tetrafluoroborate (PubChem CID 22342152) has the molecular formula C33H54BF4NO and a molecular weight of 567.61 g/mol. Its IUPAC name is dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium tetrafluoroborate.

Molecular Properties

Compound Namedimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium tetrafluoroborate
PubChem CID22342152
Molecular FormulaC33H54BF4NO
Molecular Weight567.61 g/mol
Exact Mass567.42
IUPAC Namedimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium tetrafluoroborate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C[N+](C)(C)c2ccccc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C33H54NO.BF4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29-35-33-27-25-31(26-28-33)30-34(2,3)32-23-20-19-21-24-32;2-1(3,4)5/h19-21,23-28H,4-18,22,29-30H2,1-3H3;/q+1;-1
InChIKeyBNTLYDQPWYEQGD-UHFFFAOYSA-N
XLogP11.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium tetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium
CID 22342083
(4-dodecylphenyl)methyl-dimethyl-phenylazanium chloride
CID 23338408
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
pentoxybenzene;undecane
CID 174778179
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
ethene;nonoxybenzene;sulfane
CID 174919596
1-pentoxy-4-phenylbenzene
CID 7021155
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
[4-[(4-dodecoxyphenyl)diazenyl]phenyl]methyl-trimethylazanium
CID 132505765
1,4-dipentoxybenzene
CID 18314717
1-nonoxy-4-propylbenzene
CID 118632119

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium tetrafluoroborate?
The IUPAC name of dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium tetrafluoroborate (CID 22342152) is dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium tetrafluoroborate.
What is the SMILES notation for dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium tetrafluoroborate?
The canonical SMILES for dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium tetrafluoroborate is CCCCCCCCCCCCCCCCCCOc1ccc(C[N+](C)(C)c2ccccc2)cc1.F[B-](F)(F)F.
What is the InChIKey of dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium tetrafluoroborate?
The InChIKey is BNTLYDQPWYEQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54NO.BF4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29-35-33-27-25-31(26-28-33)30-34(2,3)32-23-20-19-21-24-32;2-1(3,4)5/h19-21,23-28H,4-18,22,29-30H2,1-3H3;/q+1;-1.
What are the key properties of dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium tetrafluoroborate?
dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium tetrafluoroborate has a molecular weight of 567.61 g/mol, XLogP of 11.39, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium tetrafluoroborate is sourced from PubChem (CID 22342152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).