trimethyl-[[3-[2-(4-oct-1-ynylphenyl)ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium

C30H42N2+2 — CID 102382277

IUPACtrimethyl-[[3-[2-(4-oct-1-ynylphenyl)ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium
SMILESCCCCCCC#Cc1ccc(C#Cc2cc(C[N+](C)(C)C)cc(C[N+](C)(C)C)c2)cc1
InChIInChI=1S/C30H42N2/c1-8-9-10-11-12-13-14-26-15-17-27(18-16-26)19-20-28-21-29(24-31(2,3)4)23-30(22-28)25-32(5,6)7/h15-18,21-23H,8-12,24-25H2,1-7H3/q+2
InChIKeyQXDGBSTUXXXDSE-UHFFFAOYSA-N
MW430.68 g/mol
LogP5.82
Rot. Bonds8

About trimethyl-[[3-[2-(4-oct-1-ynylphenyl)ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium

trimethyl-[[3-[2-(4-oct-1-ynylphenyl)ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium (PubChem CID 102382277) has the molecular formula C30H42N2+2 and a molecular weight of 430.68 g/mol. Its IUPAC name is trimethyl-[[3-[2-(4-oct-1-ynylphenyl)ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium.

Molecular Properties

Compound Nametrimethyl-[[3-[2-(4-oct-1-ynylphenyl)ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium
PubChem CID102382277
Molecular FormulaC30H42N2+2
Molecular Weight430.68 g/mol
Exact Mass430.33
IUPAC Nametrimethyl-[[3-[2-(4-oct-1-ynylphenyl)ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium
SMILESCCCCCCC#Cc1ccc(C#Cc2cc(C[N+](C)(C)C)cc(C[N+](C)(C)C)c2)cc1
InChIInChI=1S/C30H42N2/c1-8-9-10-11-12-13-14-26-15-17-27(18-16-26)19-20-28-21-29(24-31(2,3)4)23-30(22-28)25-32(5,6)7/h15-18,21-23H,8-12,24-25H2,1-7H3/q+2
InChIKeyQXDGBSTUXXXDSE-UHFFFAOYSA-N
XLogP5.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.68
LogP ≤ 55.82
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[[3-[2-[4-[2-(4-oct-1-ynylphenyl)ethynyl]phenyl]ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium
CID 102382278
1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 14439222
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476
1-chloro-4-dodec-1-ynylbenzene
CID 146003040
tridec-1-ynylbenzene
CID 19991064
2-(4-hept-1-ynylphenyl)acetonitrile
CID 25221721
ethane;non-1-ynylbenzene
CID 143616673
1-non-1-ynyl-4-propan-2-ylbenzene
CID 146003569
4-hept-1-ynyl-1,2-dimethylbenzene
CID 146003285
1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
CID 67827311
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
2-chloro-4-dodec-1-ynyl-1-methylbenzene
CID 146002939

Frequently Asked Questions

What is the IUPAC name of trimethyl-[[3-[2-(4-oct-1-ynylphenyl)ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium?
The IUPAC name of trimethyl-[[3-[2-(4-oct-1-ynylphenyl)ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium (CID 102382277) is trimethyl-[[3-[2-(4-oct-1-ynylphenyl)ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium.
What is the SMILES notation for trimethyl-[[3-[2-(4-oct-1-ynylphenyl)ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium?
The canonical SMILES for trimethyl-[[3-[2-(4-oct-1-ynylphenyl)ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium is CCCCCCC#Cc1ccc(C#Cc2cc(C[N+](C)(C)C)cc(C[N+](C)(C)C)c2)cc1.
What is the InChIKey of trimethyl-[[3-[2-(4-oct-1-ynylphenyl)ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium?
The InChIKey is QXDGBSTUXXXDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2/c1-8-9-10-11-12-13-14-26-15-17-27(18-16-26)19-20-28-21-29(24-31(2,3)4)23-30(22-28)25-32(5,6)7/h15-18,21-23H,8-12,24-25H2,1-7H3/q+2.
What are the key properties of trimethyl-[[3-[2-(4-oct-1-ynylphenyl)ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium?
trimethyl-[[3-[2-(4-oct-1-ynylphenyl)ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium has a molecular weight of 430.68 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[3-[2-(4-oct-1-ynylphenyl)ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium is sourced from PubChem (CID 102382277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).