(3,4-dihexadecoxyphenyl)methyl-[4-[(3,4-dihexadecoxyphenyl)methyl-dimethylazaniumyl]butyl]-dimethylazanium

C86H162N2O4+2 — CID 101420836

IUPAC(3,4-dihexadecoxyphenyl)methyl-[4-[(3,4-dihexadecoxyphenyl)methyl-dimethylazaniumyl]butyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCCOc1ccc(C[N+](C)(C)CCCC[N+](C)(C)Cc2ccc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c2)cc1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C86H162N2O4/c1-9-13-17-21-25-29-33-37-41-45-49-53-57-63-73-89-83-69-67-81(77-85(83)91-75-65-59-55-51-47-43-39-35-31-27-23-19-15-11-3)79-87(5,6)71-61-62-72-88(7,8)80-82-68-70-84(90-74-64-58-54-50-46-42-38-34-30-26-22-18-14-10-2)86(78-82)92-76-66-60-56-52-48-44-40-36-32-28-24-20-16-12-4/h67-70,77-78H,9-66,71-76,79-80H2,1-8H3/q+2
InChIKeyISDGAQUBLSQATF-UHFFFAOYSA-N
MW1288.25 g/mol
LogP27.76
Rot. Bonds73

About (3,4-dihexadecoxyphenyl)methyl-[4-[(3,4-dihexadecoxyphenyl)methyl-dimethylazaniumyl]butyl]-dimethylazanium

(3,4-dihexadecoxyphenyl)methyl-[4-[(3,4-dihexadecoxyphenyl)methyl-dimethylazaniumyl]butyl]-dimethylazanium (PubChem CID 101420836) has the molecular formula C86H162N2O4+2 and a molecular weight of 1288.25 g/mol. Its IUPAC name is (3,4-dihexadecoxyphenyl)methyl-[4-[(3,4-dihexadecoxyphenyl)methyl-dimethylazaniumyl]butyl]-dimethylazanium.

Molecular Properties

Compound Name(3,4-dihexadecoxyphenyl)methyl-[4-[(3,4-dihexadecoxyphenyl)methyl-dimethylazaniumyl]butyl]-dimethylazanium
PubChem CID101420836
Molecular FormulaC86H162N2O4+2
Molecular Weight1288.25 g/mol
Exact Mass1287.25
IUPAC Name(3,4-dihexadecoxyphenyl)methyl-[4-[(3,4-dihexadecoxyphenyl)methyl-dimethylazaniumyl]butyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCCOc1ccc(C[N+](C)(C)CCCC[N+](C)(C)Cc2ccc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c2)cc1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C86H162N2O4/c1-9-13-17-21-25-29-33-37-41-45-49-53-57-63-73-89-83-69-67-81(77-85(83)91-75-65-59-55-51-47-43-39-35-31-27-23-19-15-11-3)79-87(5,6)71-61-62-72-88(7,8)80-82-68-70-84(90-74-64-58-54-50-46-42-38-34-30-26-22-18-14-10-2)86(78-82)92-76-66-60-56-52-48-44-40-36-32-28-24-20-16-12-4/h67-70,77-78H,9-66,71-76,79-80H2,1-8H3/q+2
InChIKeyISDGAQUBLSQATF-UHFFFAOYSA-N
XLogP27.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds73
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001288.25
LogP ≤ 527.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3,4-dihexadecoxyphenyl)methyl-[4-[(3,4-dihexadecoxyphenyl)methyl-dimethylazaniumyl]butyl]-dimethylazanium 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

(3,4-dimethoxyphenyl)methyl-hexadecyl-dimethylazanium
CID 90678944
trimethyl-[[2-octadecoxy-4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide
CID 56675513
4-(chloromethyl)-1,2-dioctoxybenzene
CID 86084009
[4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol
CID 71341806
[3,4-di(nonoxy)phenyl]methanol
CID 143615493
(3,4-didodecoxyphenyl)methyl-tris(prop-2-enyl)azanium
CID 88898594
dodecyl-dimethyl-(naphthalen-2-ylmethyl)azanium
CID 54360495
4-(chloromethyl)-2-ethoxy-1-heptoxybenzene
CID 43129653
3-(3,4-didecoxyphenyl)propan-1-amine
CID 170867431
decyl-[[4-[4-[[decyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
CID 10461558
hexadecyl-[[4-[4-[[hexadecyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
CID 10169550
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397

Frequently Asked Questions

What is the IUPAC name of (3,4-dihexadecoxyphenyl)methyl-[4-[(3,4-dihexadecoxyphenyl)methyl-dimethylazaniumyl]butyl]-dimethylazanium?
The IUPAC name of (3,4-dihexadecoxyphenyl)methyl-[4-[(3,4-dihexadecoxyphenyl)methyl-dimethylazaniumyl]butyl]-dimethylazanium (CID 101420836) is (3,4-dihexadecoxyphenyl)methyl-[4-[(3,4-dihexadecoxyphenyl)methyl-dimethylazaniumyl]butyl]-dimethylazanium.
What is the SMILES notation for (3,4-dihexadecoxyphenyl)methyl-[4-[(3,4-dihexadecoxyphenyl)methyl-dimethylazaniumyl]butyl]-dimethylazanium?
The canonical SMILES for (3,4-dihexadecoxyphenyl)methyl-[4-[(3,4-dihexadecoxyphenyl)methyl-dimethylazaniumyl]butyl]-dimethylazanium is CCCCCCCCCCCCCCCCOc1ccc(C[N+](C)(C)CCCC[N+](C)(C)Cc2ccc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c2)cc1OCCCCCCCCCCCCCCCC.
What is the InChIKey of (3,4-dihexadecoxyphenyl)methyl-[4-[(3,4-dihexadecoxyphenyl)methyl-dimethylazaniumyl]butyl]-dimethylazanium?
The InChIKey is ISDGAQUBLSQATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H162N2O4/c1-9-13-17-21-25-29-33-37-41-45-49-53-57-63-73-89-83-69-67-81(77-85(83)91-75-65-59-55-51-47-43-39-35-31-27-23-19-15-11-3)79-87(5,6)71-61-62-72-88(7,8)80-82-68-70-84(90-74-64-58-54-50-46-42-38-34-30-26-22-18-14-10-2)86(78-82)92-76-66-60-56-52-48-44-40-36-32-28-24-20-16-12-4/h67-70,77-78H,9-66,71-76,79-80H2,1-8H3/q+2.
What are the key properties of (3,4-dihexadecoxyphenyl)methyl-[4-[(3,4-dihexadecoxyphenyl)methyl-dimethylazaniumyl]butyl]-dimethylazanium?
(3,4-dihexadecoxyphenyl)methyl-[4-[(3,4-dihexadecoxyphenyl)methyl-dimethylazaniumyl]butyl]-dimethylazanium has a molecular weight of 1288.25 g/mol, XLogP of 27.76, 73 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihexadecoxyphenyl)methyl-[4-[(3,4-dihexadecoxyphenyl)methyl-dimethylazaniumyl]butyl]-dimethylazanium is sourced from PubChem (CID 101420836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).