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

C33H54NO+ — CID 22342083

IUPACdimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C[N+](C)(C)c2ccccc2)cc1
InChIInChI=1S/C33H54NO/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/h19-21,23-28H,4-18,22,29-30H2,1-3H3/q+1
InChIKeyGHJANUYXDMNOHI-UHFFFAOYSA-N
MW480.80 g/mol
LogP10.09
Rot. Bonds21

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

dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium (PubChem CID 22342083) has the molecular formula C33H54NO+ and a molecular weight of 480.80 g/mol. Its IUPAC name is dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium.

Molecular Properties

Compound Namedimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium
PubChem CID22342083
Molecular FormulaC33H54NO+
Molecular Weight480.80 g/mol
Exact Mass480.42
IUPAC Namedimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C[N+](C)(C)c2ccccc2)cc1
InChIInChI=1S/C33H54NO/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/h19-21,23-28H,4-18,22,29-30H2,1-3H3/q+1
InChIKeyGHJANUYXDMNOHI-UHFFFAOYSA-N
XLogP10.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.80
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium tetrafluoroborate
CID 22342152
(4-dodecylphenyl)methyl-dimethyl-phenylazanium chloride
CID 23338408
pentoxybenzene;undecane
CID 174778179
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
ethene;nonoxybenzene;sulfane
CID 174919596
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
[4-[(4-dodecoxyphenyl)diazenyl]phenyl]methyl-trimethylazanium
CID 132505765
1,4-dipentoxybenzene
CID 18314717
1-hexoxy-4-pentylbenzene
CID 54277450
1-nonoxy-4-propylbenzene
CID 118632119

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium?
The IUPAC name of dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium (CID 22342083) is dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium.
What is the SMILES notation for dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium?
The canonical SMILES for dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium is CCCCCCCCCCCCCCCCCCOc1ccc(C[N+](C)(C)c2ccccc2)cc1.
What is the InChIKey of dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium?
The InChIKey is GHJANUYXDMNOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54NO/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/h19-21,23-28H,4-18,22,29-30H2,1-3H3/q+1.
What are the key properties of dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium?
dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium has a molecular weight of 480.80 g/mol, XLogP of 10.09, 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 is sourced from PubChem (CID 22342083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).