tetrakis(2-methyl-N-octylanilino)phosphanium

C60H96N4P+ — CID 21238722

IUPACtetrakis(2-methyl-N-octylanilino)phosphanium
SMILESCCCCCCCCN(c1ccccc1C)[P+](N(CCCCCCCC)c1ccccc1C)(N(CCCCCCCC)c1ccccc1C)N(CCCCCCCC)c1ccccc1C
InChIInChI=1S/C60H96N4P/c1-9-13-17-21-25-37-49-61(57-45-33-29-41-53(57)5)65(62(50-38-26-22-18-14-10-2)58-46-34-30-42-54(58)6,63(51-39-27-23-19-15-11-3)59-47-35-31-43-55(59)7)64(52-40-28-24-20-16-12-4)60-48-36-32-44-56(60)8/h29-36,41-48H,9-28,37-40,49-52H2,1-8H3/q+1
InChIKeyXRKXVFUBMQNMBQ-UHFFFAOYSA-N
MW904.43 g/mol
LogP19.37
Rot. Bonds36

About tetrakis(2-methyl-N-octylanilino)phosphanium

tetrakis(2-methyl-N-octylanilino)phosphanium (PubChem CID 21238722) has the molecular formula C60H96N4P+ and a molecular weight of 904.43 g/mol. Its IUPAC name is tetrakis(2-methyl-N-octylanilino)phosphanium.

Molecular Properties

Compound Nametetrakis(2-methyl-N-octylanilino)phosphanium
PubChem CID21238722
Molecular FormulaC60H96N4P+
Molecular Weight904.43 g/mol
Exact Mass903.74
IUPAC Nametetrakis(2-methyl-N-octylanilino)phosphanium
SMILESCCCCCCCCN(c1ccccc1C)[P+](N(CCCCCCCC)c1ccccc1C)(N(CCCCCCCC)c1ccccc1C)N(CCCCCCCC)c1ccccc1C
InChIInChI=1S/C60H96N4P/c1-9-13-17-21-25-37-49-61(57-45-33-29-41-53(57)5)65(62(50-38-26-22-18-14-10-2)58-46-34-30-42-54(58)6,63(51-39-27-23-19-15-11-3)59-47-35-31-43-55(59)7)64(52-40-28-24-20-16-12-4)60-48-36-32-44-56(60)8/h29-36,41-48H,9-28,37-40,49-52H2,1-8H3/q+1
InChIKeyXRKXVFUBMQNMBQ-UHFFFAOYSA-N
XLogP19.37
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.43
LogP ≤ 519.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(N-heptylanilino)phosphanium iodide
CID 21238628
1-hexyl-2-methyl-1-(2-methylphenyl)hydrazine
CID 174444235
tetrakis(N-heptyl-4-methylanilino)phosphanium iodide
CID 21238635
tetrakis(hexane);tris(1,2-xylene)
CID 173431292
1-N,2-N-bis(2-methylphenyl)-2-N-octylbenzene-1,2-diamine
CID 134866352
N-(2,3-dimethylphenyl)-2,3-dimethyl-N-octadecylaniline;hydrochloride
CID 174279971
N-[2-(N-dodecanoyl-2-methylanilino)ethyl]-N-(2-methylphenyl)dodecanamide
CID 4038839
2-N-methyl-2-N-(2-methylphenyl)octane-1,2-diamine
CID 63465060
1-(2-methylphenyl)-1,3-dioctadecylurea
CID 141260118
4-N-(5-chloro-2-methylphenyl)-2,5-dimethyl-1-N-(2-methylphenyl)-1-N,4-N-dioctylbenzene-1,4-diamine
CID 134866313
N,2-dimethyl-N-propylaniline
CID 69435269
N'-methyl-N'-(2-methylphenyl)-N-pentylethane-1,2-diamine
CID 62554618

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-methyl-N-octylanilino)phosphanium?
The IUPAC name of tetrakis(2-methyl-N-octylanilino)phosphanium (CID 21238722) is tetrakis(2-methyl-N-octylanilino)phosphanium.
What is the SMILES notation for tetrakis(2-methyl-N-octylanilino)phosphanium?
The canonical SMILES for tetrakis(2-methyl-N-octylanilino)phosphanium is CCCCCCCCN(c1ccccc1C)[P+](N(CCCCCCCC)c1ccccc1C)(N(CCCCCCCC)c1ccccc1C)N(CCCCCCCC)c1ccccc1C.
What is the InChIKey of tetrakis(2-methyl-N-octylanilino)phosphanium?
The InChIKey is XRKXVFUBMQNMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H96N4P/c1-9-13-17-21-25-37-49-61(57-45-33-29-41-53(57)5)65(62(50-38-26-22-18-14-10-2)58-46-34-30-42-54(58)6,63(51-39-27-23-19-15-11-3)59-47-35-31-43-55(59)7)64(52-40-28-24-20-16-12-4)60-48-36-32-44-56(60)8/h29-36,41-48H,9-28,37-40,49-52H2,1-8H3/q+1.
What are the key properties of tetrakis(2-methyl-N-octylanilino)phosphanium?
tetrakis(2-methyl-N-octylanilino)phosphanium has a molecular weight of 904.43 g/mol, XLogP of 19.37, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-methyl-N-octylanilino)phosphanium is sourced from PubChem (CID 21238722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).