tetrakis(N-heptyl-4-methylanilino)phosphanium iodide

C56H88IN4P — CID 21238635

IUPACtetrakis(N-heptyl-4-methylanilino)phosphanium iodide
SMILESCCCCCCCN(c1ccc(C)cc1)[P+](N(CCCCCCC)c1ccc(C)cc1)(N(CCCCCCC)c1ccc(C)cc1)N(CCCCCCC)c1ccc(C)cc1.[I-]
InChIInChI=1S/C56H88N4P.HI/c1-9-13-17-21-25-45-57(53-37-29-49(5)30-38-53)61(58(46-26-22-18-14-10-2)54-39-31-50(6)32-40-54,59(47-27-23-19-15-11-3)55-41-33-51(7)34-42-55)60(48-28-24-20-16-12-4)56-43-35-52(8)36-44-56;/h29-44H,9-28,45-48H2,1-8H3;1H/q+1;/p-1
InChIKeyDLAPZGQXFPNWKV-UHFFFAOYSA-M
MW975.23 g/mol
LogP14.81
Rot. Bonds32

About tetrakis(N-heptyl-4-methylanilino)phosphanium iodide

tetrakis(N-heptyl-4-methylanilino)phosphanium iodide (PubChem CID 21238635) has the molecular formula C56H88IN4P and a molecular weight of 975.23 g/mol. Its IUPAC name is tetrakis(N-heptyl-4-methylanilino)phosphanium iodide.

Molecular Properties

Compound Nametetrakis(N-heptyl-4-methylanilino)phosphanium iodide
PubChem CID21238635
Molecular FormulaC56H88IN4P
Molecular Weight975.23 g/mol
Exact Mass974.58
IUPAC Nametetrakis(N-heptyl-4-methylanilino)phosphanium iodide
SMILESCCCCCCCN(c1ccc(C)cc1)[P+](N(CCCCCCC)c1ccc(C)cc1)(N(CCCCCCC)c1ccc(C)cc1)N(CCCCCCC)c1ccc(C)cc1.[I-]
InChIInChI=1S/C56H88N4P.HI/c1-9-13-17-21-25-45-57(53-37-29-49(5)30-38-53)61(58(46-26-22-18-14-10-2)54-39-31-50(6)32-40-54,59(47-27-23-19-15-11-3)55-41-33-51(7)34-42-55)60(48-28-24-20-16-12-4)56-43-35-52(8)36-44-56;/h29-44H,9-28,45-48H2,1-8H3;1H/q+1;/p-1
InChIKeyDLAPZGQXFPNWKV-UHFFFAOYSA-M
XLogP14.81
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.23
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(N-heptylanilino)phosphanium iodide
CID 21238628
N,N-diheptyl-4-methylaniline
CID 20558578
ethane;4-methyl-N,N-dipentylaniline
CID 144729542
tetrakis(2-methyl-N-octylanilino)phosphanium
CID 21238722
N-(4-methylphenyl)-N-octylcarbamate
CID 57360038
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977
N-butyl-N,4-dimethylaniline;ethane
CID 176937760
formaldehyde;hexane;1,4-xylene
CID 143308406
1,2-bis(4-methylphenyl)-1,2-dipropylhydrazine
CID 135017114
dodecyl-tris(4-methylphenyl)phosphanium
CID 22556424
bis(heptane);toluene
CID 157306102

Frequently Asked Questions

What is the IUPAC name of tetrakis(N-heptyl-4-methylanilino)phosphanium iodide?
The IUPAC name of tetrakis(N-heptyl-4-methylanilino)phosphanium iodide (CID 21238635) is tetrakis(N-heptyl-4-methylanilino)phosphanium iodide.
What is the SMILES notation for tetrakis(N-heptyl-4-methylanilino)phosphanium iodide?
The canonical SMILES for tetrakis(N-heptyl-4-methylanilino)phosphanium iodide is CCCCCCCN(c1ccc(C)cc1)[P+](N(CCCCCCC)c1ccc(C)cc1)(N(CCCCCCC)c1ccc(C)cc1)N(CCCCCCC)c1ccc(C)cc1.[I-].
What is the InChIKey of tetrakis(N-heptyl-4-methylanilino)phosphanium iodide?
The InChIKey is DLAPZGQXFPNWKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C56H88N4P.HI/c1-9-13-17-21-25-45-57(53-37-29-49(5)30-38-53)61(58(46-26-22-18-14-10-2)54-39-31-50(6)32-40-54,59(47-27-23-19-15-11-3)55-41-33-51(7)34-42-55)60(48-28-24-20-16-12-4)56-43-35-52(8)36-44-56;/h29-44H,9-28,45-48H2,1-8H3;1H/q+1;/p-1.
What are the key properties of tetrakis(N-heptyl-4-methylanilino)phosphanium iodide?
tetrakis(N-heptyl-4-methylanilino)phosphanium iodide has a molecular weight of 975.23 g/mol, XLogP of 14.81, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(N-heptyl-4-methylanilino)phosphanium iodide is sourced from PubChem (CID 21238635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).