[2-butylpentadecyl(methyl)amino]-tris[cyclohexyl(methyl)amino]phosphanium

C41H84N4P+ — CID 169029575

IUPAC[2-butylpentadecyl(methyl)amino]-tris[cyclohexyl(methyl)amino]phosphanium
SMILESCCCCCCCCCCCCCC(CCCC)CN(C)[P+](N(C)C1CCCCC1)(N(C)C1CCCCC1)N(C)C1CCCCC1
InChIInChI=1S/C41H84N4P/c1-7-9-11-12-13-14-15-16-17-18-22-30-38(29-10-8-2)37-42(3)46(43(4)39-31-23-19-24-32-39,44(5)40-33-25-20-26-34-40)45(6)41-35-27-21-28-36-41/h38-41H,7-37H2,1-6H3/q+1
InChIKeyCVBWETWCJAOECL-UHFFFAOYSA-N
MW664.12 g/mol
LogP12.90
Rot. Bonds24

About [2-butylpentadecyl(methyl)amino]-tris[cyclohexyl(methyl)amino]phosphanium

[2-butylpentadecyl(methyl)amino]-tris[cyclohexyl(methyl)amino]phosphanium (PubChem CID 169029575) has the molecular formula C41H84N4P+ and a molecular weight of 664.12 g/mol. Its IUPAC name is [2-butylpentadecyl(methyl)amino]-tris[cyclohexyl(methyl)amino]phosphanium.

Molecular Properties

Compound Name[2-butylpentadecyl(methyl)amino]-tris[cyclohexyl(methyl)amino]phosphanium
PubChem CID169029575
Molecular FormulaC41H84N4P+
Molecular Weight664.12 g/mol
Exact Mass663.64
IUPAC Name[2-butylpentadecyl(methyl)amino]-tris[cyclohexyl(methyl)amino]phosphanium
SMILESCCCCCCCCCCCCCC(CCCC)CN(C)[P+](N(C)C1CCCCC1)(N(C)C1CCCCC1)N(C)C1CCCCC1
InChIInChI=1S/C41H84N4P/c1-7-9-11-12-13-14-15-16-17-18-22-30-38(29-10-8-2)37-42(3)46(43(4)39-31-23-19-24-32-39,44(5)40-33-25-20-26-34-40)45(6)41-35-27-21-28-36-41/h38-41H,7-37H2,1-6H3/q+1
InChIKeyCVBWETWCJAOECL-UHFFFAOYSA-N
XLogP12.90
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.12
LogP ≤ 512.90
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

tris[cycloheptyl(methyl)amino]-[ethyl(methyl)amino]phosphanium
CID 168791257
N,N-dimethyl-2-octyldodecan-1-amine
CID 21291112
N,N-dimethyl-2-nonylhenicosan-1-amine
CID 175192311
undecan-5-ylcyclohexane
CID 524419
2-[1-(dimethylamino)undecyl]cyclohexan-1-ol
CID 70635932
1-N'-cyclohexyl-1-N,1-N'-dimethylhexane-1,1-diamine
CID 67799201
N-(2-hexyloctyl)-N-methyl-1-(4-methyloctyl)piperidin-4-amine
CID 166678849
13-butyldotriacontane
CID 91613083
14-butylheptatriacontane
CID 91361474
6-butylhenicosane
CID 91802566
16-butylhentriacontane
CID 91509035
N-(2-hexylnonyl)-1-(3-hexylnonyl)-N-methylazetidin-3-amine
CID 170249867

Frequently Asked Questions

What is the IUPAC name of [2-butylpentadecyl(methyl)amino]-tris[cyclohexyl(methyl)amino]phosphanium?
The IUPAC name of [2-butylpentadecyl(methyl)amino]-tris[cyclohexyl(methyl)amino]phosphanium (CID 169029575) is [2-butylpentadecyl(methyl)amino]-tris[cyclohexyl(methyl)amino]phosphanium.
What is the SMILES notation for [2-butylpentadecyl(methyl)amino]-tris[cyclohexyl(methyl)amino]phosphanium?
The canonical SMILES for [2-butylpentadecyl(methyl)amino]-tris[cyclohexyl(methyl)amino]phosphanium is CCCCCCCCCCCCCC(CCCC)CN(C)[P+](N(C)C1CCCCC1)(N(C)C1CCCCC1)N(C)C1CCCCC1.
What is the InChIKey of [2-butylpentadecyl(methyl)amino]-tris[cyclohexyl(methyl)amino]phosphanium?
The InChIKey is CVBWETWCJAOECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H84N4P/c1-7-9-11-12-13-14-15-16-17-18-22-30-38(29-10-8-2)37-42(3)46(43(4)39-31-23-19-24-32-39,44(5)40-33-25-20-26-34-40)45(6)41-35-27-21-28-36-41/h38-41H,7-37H2,1-6H3/q+1.
What are the key properties of [2-butylpentadecyl(methyl)amino]-tris[cyclohexyl(methyl)amino]phosphanium?
[2-butylpentadecyl(methyl)amino]-tris[cyclohexyl(methyl)amino]phosphanium has a molecular weight of 664.12 g/mol, XLogP of 12.90, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butylpentadecyl(methyl)amino]-tris[cyclohexyl(methyl)amino]phosphanium is sourced from PubChem (CID 169029575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).