4-[(1-dodecyl-1-methylpyrrolidin-1-ium-2-ylidene)amino]phenol bromide

C23H39BrN2O — CID 175665210

IUPAC4-[(1-dodecyl-1-methylpyrrolidin-1-ium-2-ylidene)amino]phenol bromide
SMILESCCCCCCCCCCCC[N+]1(C)CCC/C1=N\c1ccc(O)cc1.[Br-]
InChIInChI=1S/C23H38N2O.BrH/c1-3-4-5-6-7-8-9-10-11-12-19-25(2)20-13-14-23(25)24-21-15-17-22(26)18-16-21;/h15-18H,3-14,19-20H2,1-2H3;1H/b24-23+;
InChIKeyRKYMUZCDKNXSCT-XMXXDQCKSA-N
MW439.48 g/mol
LogP3.59
Rot. Bonds12

About 4-[(1-dodecyl-1-methylpyrrolidin-1-ium-2-ylidene)amino]phenol bromide

4-[(1-dodecyl-1-methylpyrrolidin-1-ium-2-ylidene)amino]phenol bromide (PubChem CID 175665210) has the molecular formula C23H39BrN2O and a molecular weight of 439.48 g/mol. Its IUPAC name is 4-[(1-dodecyl-1-methylpyrrolidin-1-ium-2-ylidene)amino]phenol bromide.

Molecular Properties

Compound Name4-[(1-dodecyl-1-methylpyrrolidin-1-ium-2-ylidene)amino]phenol bromide
PubChem CID175665210
Molecular FormulaC23H39BrN2O
Molecular Weight439.48 g/mol
Exact Mass438.22
IUPAC Name4-[(1-dodecyl-1-methylpyrrolidin-1-ium-2-ylidene)amino]phenol bromide
SMILESCCCCCCCCCCCC[N+]1(C)CCC/C1=N\c1ccc(O)cc1.[Br-]
InChIInChI=1S/C23H38N2O.BrH/c1-3-4-5-6-7-8-9-10-11-12-19-25(2)20-13-14-23(25)24-21-15-17-22(26)18-16-21;/h15-18H,3-14,19-20H2,1-2H3;1H/b24-23+;
InChIKeyRKYMUZCDKNXSCT-XMXXDQCKSA-N
XLogP3.59
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[(1-dodecyl-1-methylpyrrolidin-1-ium-2-ylidene)amino]phenol bromide 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

4-[(4-octadecoxyphenyl)diazenyl]phenol
CID 136734796
1-methyl-1-tetradecyl-3,4-dihydro-2H-quinolin-1-ium iodide
CID 162129654
1-butyl-1-methylpyrrolidin-1-ium-2-one bromide
CID 154701921
4-[(4-dodecylphenyl)diazenyl]phenol
CID 135625479
4-octadecoxyphenol
CID 22179059
dodecane;phenol
CID 157210063
1-hexadecyl-1-methylazocan-1-ium bromide
CID 44612945
4-[(4-hydroxyphenyl)diazenyl]-N'-(4-tetradecoxybenzoyl)benzohydrazide
CID 136754074
1-methyl-1-nonylpyrrolidin-1-ium
CID 66835403
1-dodecyl-1-[14-(1-dodecylpyrrolidin-1-ium-1-yl)tetradecyl]pyrrolidin-1-ium dibromide
CID 175685029
tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522

Frequently Asked Questions

What is the IUPAC name of 4-[(1-dodecyl-1-methylpyrrolidin-1-ium-2-ylidene)amino]phenol bromide?
The IUPAC name of 4-[(1-dodecyl-1-methylpyrrolidin-1-ium-2-ylidene)amino]phenol bromide (CID 175665210) is 4-[(1-dodecyl-1-methylpyrrolidin-1-ium-2-ylidene)amino]phenol bromide.
What is the SMILES notation for 4-[(1-dodecyl-1-methylpyrrolidin-1-ium-2-ylidene)amino]phenol bromide?
The canonical SMILES for 4-[(1-dodecyl-1-methylpyrrolidin-1-ium-2-ylidene)amino]phenol bromide is CCCCCCCCCCCC[N+]1(C)CCC/C1=N\c1ccc(O)cc1.[Br-].
What is the InChIKey of 4-[(1-dodecyl-1-methylpyrrolidin-1-ium-2-ylidene)amino]phenol bromide?
The InChIKey is RKYMUZCDKNXSCT-XMXXDQCKSA-N. The full InChI is InChI=1S/C23H38N2O.BrH/c1-3-4-5-6-7-8-9-10-11-12-19-25(2)20-13-14-23(25)24-21-15-17-22(26)18-16-21;/h15-18H,3-14,19-20H2,1-2H3;1H/b24-23+;.
What are the key properties of 4-[(1-dodecyl-1-methylpyrrolidin-1-ium-2-ylidene)amino]phenol bromide?
4-[(1-dodecyl-1-methylpyrrolidin-1-ium-2-ylidene)amino]phenol bromide has a molecular weight of 439.48 g/mol, XLogP of 3.59, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-dodecyl-1-methylpyrrolidin-1-ium-2-ylidene)amino]phenol bromide is sourced from PubChem (CID 175665210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).