tetrabutylazanium;tributyl-chloro-(3-methoxypropyl)-λ5-phosphane;bromide

C32H72BrClNOP — CID 142014754

IUPACtetrabutylazanium;tributyl-chloro-(3-methoxypropyl)-λ5-phosphane;bromide
SMILESCCCCP(Cl)(CCCC)(CCCC)CCCOC.CCCC[N+](CCCC)(CCCC)CCCC.[Br-]
InChIInChI=1S/C16H36ClOP.C16H36N.BrH/c1-5-8-13-19(17,14-9-6-2,15-10-7-3)16-11-12-18-4;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;5-16H2,1-4H3;1H/q;+1;/p-1
InChIKeyMPBBLLBLBZLPLJ-UHFFFAOYSA-M
MW633.27 g/mol
LogP8.14
Rot. Bonds25

About tetrabutylazanium;tributyl-chloro-(3-methoxypropyl)-λ5-phosphane;bromide

tetrabutylazanium;tributyl-chloro-(3-methoxypropyl)-λ5-phosphane;bromide (PubChem CID 142014754) has the molecular formula C32H72BrClNOP and a molecular weight of 633.27 g/mol. Its IUPAC name is tetrabutylazanium;tributyl-chloro-(3-methoxypropyl)-λ5-phosphane;bromide.

Molecular Properties

Compound Nametetrabutylazanium;tributyl-chloro-(3-methoxypropyl)-λ5-phosphane;bromide
PubChem CID142014754
Molecular FormulaC32H72BrClNOP
Molecular Weight633.27 g/mol
Exact Mass631.42
IUPAC Nametetrabutylazanium;tributyl-chloro-(3-methoxypropyl)-λ5-phosphane;bromide
SMILESCCCCP(Cl)(CCCC)(CCCC)CCCOC.CCCC[N+](CCCC)(CCCC)CCCC.[Br-]
InChIInChI=1S/C16H36ClOP.C16H36N.BrH/c1-5-8-13-19(17,14-9-6-2,15-10-7-3)16-11-12-18-4;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;5-16H2,1-4H3;1H/q;+1;/p-1
InChIKeyMPBBLLBLBZLPLJ-UHFFFAOYSA-M
XLogP8.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.27
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dibutyl-chloro-dihexadecyl-λ5-phosphane
CID 140527563
chloro(tetrahexadecyl)-λ5-phosphane
CID 139758998
chloro-trihexyl-octadecyl-λ5-phosphane
CID 140528098
dichloromethane;tetrabutylazanium;bromide
CID 159516193
chloro-dioctadecyl-di(tetradecyl)-λ5-phosphane
CID 139758996
dibutyl-chloro-dipropyl-λ5-phosphane
CID 140527658
tris(2-methoxyethyl)-(3-methoxypropyl)azanium
CID 71320742
tributyl(dodecyl)azanium bromide
CID 19858509
dibutyl(dihexadecyl)azanium bromide
CID 87776722
1-methoxyhexacosane
CID 20780514
tributyl(octacosyl)azanium bromide
CID 153322850
butyl(tripentyl)azanium
CID 14022644

Frequently Asked Questions

What is the IUPAC name of tetrabutylazanium;tributyl-chloro-(3-methoxypropyl)-λ5-phosphane;bromide?
The IUPAC name of tetrabutylazanium;tributyl-chloro-(3-methoxypropyl)-λ5-phosphane;bromide (CID 142014754) is tetrabutylazanium;tributyl-chloro-(3-methoxypropyl)-λ5-phosphane;bromide.
What is the SMILES notation for tetrabutylazanium;tributyl-chloro-(3-methoxypropyl)-λ5-phosphane;bromide?
The canonical SMILES for tetrabutylazanium;tributyl-chloro-(3-methoxypropyl)-λ5-phosphane;bromide is CCCCP(Cl)(CCCC)(CCCC)CCCOC.CCCC[N+](CCCC)(CCCC)CCCC.[Br-].
What is the InChIKey of tetrabutylazanium;tributyl-chloro-(3-methoxypropyl)-λ5-phosphane;bromide?
The InChIKey is MPBBLLBLBZLPLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36ClOP.C16H36N.BrH/c1-5-8-13-19(17,14-9-6-2,15-10-7-3)16-11-12-18-4;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;5-16H2,1-4H3;1H/q;+1;/p-1.
What are the key properties of tetrabutylazanium;tributyl-chloro-(3-methoxypropyl)-λ5-phosphane;bromide?
tetrabutylazanium;tributyl-chloro-(3-methoxypropyl)-λ5-phosphane;bromide has a molecular weight of 633.27 g/mol, XLogP of 8.14, 25 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium;tributyl-chloro-(3-methoxypropyl)-λ5-phosphane;bromide is sourced from PubChem (CID 142014754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).