hexyl-[[4-[4-[(hexyl-methyl-octylazaniumyl)methyl]phenyl]phenyl]methyl]-methyl-octylazanium

C44H78N2+2 — CID 139990602

IUPAChexyl-[[4-[4-[(hexyl-methyl-octylazaniumyl)methyl]phenyl]phenyl]methyl]-methyl-octylazanium
SMILESCCCCCCCC[N+](C)(CCCCCC)Cc1ccc(-c2ccc(C[N+](C)(CCCCCC)CCCCCCCC)cc2)cc1
InChIInChI=1S/C44H78N2/c1-7-11-15-19-21-25-37-45(5,35-23-17-13-9-3)39-41-27-31-43(32-28-41)44-33-29-42(30-34-44)40-46(6,36-24-18-14-10-4)38-26-22-20-16-12-8-2/h27-34H,7-26,35-40H2,1-6H3/q+2
InChIKeyUNTIROUCOHBSPC-UHFFFAOYSA-N
MW635.12 g/mol
LogP13.13
Rot. Bonds29

About hexyl-[[4-[4-[(hexyl-methyl-octylazaniumyl)methyl]phenyl]phenyl]methyl]-methyl-octylazanium

hexyl-[[4-[4-[(hexyl-methyl-octylazaniumyl)methyl]phenyl]phenyl]methyl]-methyl-octylazanium (PubChem CID 139990602) has the molecular formula C44H78N2+2 and a molecular weight of 635.12 g/mol. Its IUPAC name is hexyl-[[4-[4-[(hexyl-methyl-octylazaniumyl)methyl]phenyl]phenyl]methyl]-methyl-octylazanium.

Molecular Properties

Compound Namehexyl-[[4-[4-[(hexyl-methyl-octylazaniumyl)methyl]phenyl]phenyl]methyl]-methyl-octylazanium
PubChem CID139990602
Molecular FormulaC44H78N2+2
Molecular Weight635.12 g/mol
Exact Mass634.62
IUPAC Namehexyl-[[4-[4-[(hexyl-methyl-octylazaniumyl)methyl]phenyl]phenyl]methyl]-methyl-octylazanium
SMILESCCCCCCCC[N+](C)(CCCCCC)Cc1ccc(-c2ccc(C[N+](C)(CCCCCC)CCCCCCCC)cc2)cc1
InChIInChI=1S/C44H78N2/c1-7-11-15-19-21-25-37-45(5,35-23-17-13-9-3)39-41-27-31-43(32-28-41)44-33-29-42(30-34-44)40-46(6,36-24-18-14-10-4)38-26-22-20-16-12-8-2/h27-34H,7-26,35-40H2,1-6H3/q+2
InChIKeyUNTIROUCOHBSPC-UHFFFAOYSA-N
XLogP13.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds29
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.12
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze hexyl-[[4-[4-[(hexyl-methyl-octylazaniumyl)methyl]phenyl]phenyl]methyl]-methyl-octylazanium with MolForge

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Related Compounds

dodecyl-[[4-[4-[(dodecyl-ethyl-methylazaniumyl)methyl]phenyl]phenyl]methyl]-ethyl-methylazanium dichloride
CID 139996107
hexadecyl-[[4-[4-[[hexadecyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
CID 10169550
decyl-[[4-[4-[[decyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
CID 10461558
benzyl-methyl-octadecyl-propylazanium
CID 158066807
3-aminopropyl-benzyl-methyl-nonadecylazanium
CID 174609407
benzyl-(2-hydroxyethyl)-methyl-tetradecylazanium
CID 14068053
benzyl-dodecyl-ethyl-methylazanium chloride
CID 22311759
benzyl-but-3-enyl-dodecyl-methylazanium chloride
CID 87157905
2-hydroxyethyl-[(4-methoxyphenyl)methyl]-methyl-tridecylazanium chloride
CID 139604133
benzyl-(4,4-dimethoxybutyl)-dodecyl-methylazanium chloride
CID 139647824
dihexyl-methyl-pentylazanium
CID 23534989
heptadecyl-dihexadecyl-methylazanium
CID 174998798

Frequently Asked Questions

What is the IUPAC name of hexyl-[[4-[4-[(hexyl-methyl-octylazaniumyl)methyl]phenyl]phenyl]methyl]-methyl-octylazanium?
The IUPAC name of hexyl-[[4-[4-[(hexyl-methyl-octylazaniumyl)methyl]phenyl]phenyl]methyl]-methyl-octylazanium (CID 139990602) is hexyl-[[4-[4-[(hexyl-methyl-octylazaniumyl)methyl]phenyl]phenyl]methyl]-methyl-octylazanium.
What is the SMILES notation for hexyl-[[4-[4-[(hexyl-methyl-octylazaniumyl)methyl]phenyl]phenyl]methyl]-methyl-octylazanium?
The canonical SMILES for hexyl-[[4-[4-[(hexyl-methyl-octylazaniumyl)methyl]phenyl]phenyl]methyl]-methyl-octylazanium is CCCCCCCC[N+](C)(CCCCCC)Cc1ccc(-c2ccc(C[N+](C)(CCCCCC)CCCCCCCC)cc2)cc1.
What is the InChIKey of hexyl-[[4-[4-[(hexyl-methyl-octylazaniumyl)methyl]phenyl]phenyl]methyl]-methyl-octylazanium?
The InChIKey is UNTIROUCOHBSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78N2/c1-7-11-15-19-21-25-37-45(5,35-23-17-13-9-3)39-41-27-31-43(32-28-41)44-33-29-42(30-34-44)40-46(6,36-24-18-14-10-4)38-26-22-20-16-12-8-2/h27-34H,7-26,35-40H2,1-6H3/q+2.
What are the key properties of hexyl-[[4-[4-[(hexyl-methyl-octylazaniumyl)methyl]phenyl]phenyl]methyl]-methyl-octylazanium?
hexyl-[[4-[4-[(hexyl-methyl-octylazaniumyl)methyl]phenyl]phenyl]methyl]-methyl-octylazanium has a molecular weight of 635.12 g/mol, XLogP of 13.13, 29 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl-[[4-[4-[(hexyl-methyl-octylazaniumyl)methyl]phenyl]phenyl]methyl]-methyl-octylazanium is sourced from PubChem (CID 139990602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).