[4-[[6-[(didodecylamino)methyl]pyren-1-yl]methoxy]-4-oxobutyl]-trimethylazanium

C49H77N2O2+ — CID 102357038

IUPAC[4-[[6-[(didodecylamino)methyl]pyren-1-yl]methoxy]-4-oxobutyl]-trimethylazanium
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)Cc1ccc2ccc3c(COC(=O)CCC[N+](C)(C)C)ccc4ccc1c2c43
InChIInChI=1S/C49H77N2O2/c1-6-8-10-12-14-16-18-20-22-24-36-50(37-25-23-21-19-17-15-13-11-9-7-2)39-43-30-28-41-33-35-46-44(40-53-47(52)27-26-38-51(3,4)5)31-29-42-32-34-45(43)48(41)49(42)46/h28-35H,6-27,36-40H2,1-5H3/q+1
InChIKeyOGCCLERLTDHPSE-UHFFFAOYSA-N
MW726.17 g/mol
LogP13.76
Rot. Bonds30

About [4-[[6-[(didodecylamino)methyl]pyren-1-yl]methoxy]-4-oxobutyl]-trimethylazanium

[4-[[6-[(didodecylamino)methyl]pyren-1-yl]methoxy]-4-oxobutyl]-trimethylazanium (PubChem CID 102357038) has the molecular formula C49H77N2O2+ and a molecular weight of 726.17 g/mol. Its IUPAC name is [4-[[6-[(didodecylamino)methyl]pyren-1-yl]methoxy]-4-oxobutyl]-trimethylazanium.

Molecular Properties

Compound Name[4-[[6-[(didodecylamino)methyl]pyren-1-yl]methoxy]-4-oxobutyl]-trimethylazanium
PubChem CID102357038
Molecular FormulaC49H77N2O2+
Molecular Weight726.17 g/mol
Exact Mass725.60
IUPAC Name[4-[[6-[(didodecylamino)methyl]pyren-1-yl]methoxy]-4-oxobutyl]-trimethylazanium
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)Cc1ccc2ccc3c(COC(=O)CCC[N+](C)(C)C)ccc4ccc1c2c43
InChIInChI=1S/C49H77N2O2/c1-6-8-10-12-14-16-18-20-22-24-36-50(37-25-23-21-19-17-15-13-11-9-7-2)39-43-30-28-41-33-35-46-44(40-53-47(52)27-26-38-51(3,4)5)31-29-42-32-34-45(43)48(41)49(42)46/h28-35H,6-27,36-40H2,1-5H3/q+1
InChIKeyOGCCLERLTDHPSE-UHFFFAOYSA-N
XLogP13.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.17
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

pyren-1-ylmethyl N,N-dioctylcarbamate
CID 58444353
[2-[2-[4-[heptyl(hexyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[heptyl(hexyl)amino]butanoate
CID 139954126
[2-[2-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate
CID 139955644
hexadecyl 4-pyren-1-ylbutanoate
CID 141155430
[4-[4-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate
CID 139955722
[4-[4-[4-(dioctylamino)butanoyloxymethyl]phenyl]phenyl]methyl 4-(dioctylamino)butanoate
CID 139955324
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
[2-[2-[3-(dipentylamino)propanoyloxymethyl]phenyl]phenyl]methyl 3-(dipentylamino)propanoate
CID 139955378
3-dodecanoyloxypropyl(trimethyl)azanium
CID 11111693
[4-[4-[3-[hexyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(octyl)amino]propanoate
CID 139955663
N-(pyren-1-ylmethyl)hexanamide
CID 146294504
[2-(pentanoyloxymethyl)phenyl]methyl pentanoate
CID 122421006

Frequently Asked Questions

What is the IUPAC name of [4-[[6-[(didodecylamino)methyl]pyren-1-yl]methoxy]-4-oxobutyl]-trimethylazanium?
The IUPAC name of [4-[[6-[(didodecylamino)methyl]pyren-1-yl]methoxy]-4-oxobutyl]-trimethylazanium (CID 102357038) is [4-[[6-[(didodecylamino)methyl]pyren-1-yl]methoxy]-4-oxobutyl]-trimethylazanium.
What is the SMILES notation for [4-[[6-[(didodecylamino)methyl]pyren-1-yl]methoxy]-4-oxobutyl]-trimethylazanium?
The canonical SMILES for [4-[[6-[(didodecylamino)methyl]pyren-1-yl]methoxy]-4-oxobutyl]-trimethylazanium is CCCCCCCCCCCCN(CCCCCCCCCCCC)Cc1ccc2ccc3c(COC(=O)CCC[N+](C)(C)C)ccc4ccc1c2c43.
What is the InChIKey of [4-[[6-[(didodecylamino)methyl]pyren-1-yl]methoxy]-4-oxobutyl]-trimethylazanium?
The InChIKey is OGCCLERLTDHPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H77N2O2/c1-6-8-10-12-14-16-18-20-22-24-36-50(37-25-23-21-19-17-15-13-11-9-7-2)39-43-30-28-41-33-35-46-44(40-53-47(52)27-26-38-51(3,4)5)31-29-42-32-34-45(43)48(41)49(42)46/h28-35H,6-27,36-40H2,1-5H3/q+1.
What are the key properties of [4-[[6-[(didodecylamino)methyl]pyren-1-yl]methoxy]-4-oxobutyl]-trimethylazanium?
[4-[[6-[(didodecylamino)methyl]pyren-1-yl]methoxy]-4-oxobutyl]-trimethylazanium has a molecular weight of 726.17 g/mol, XLogP of 13.76, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-[(didodecylamino)methyl]pyren-1-yl]methoxy]-4-oxobutyl]-trimethylazanium is sourced from PubChem (CID 102357038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).