chloro(iodo)methane;ditert-butyl chloromethyl phosphate;ditert-butyl phosphate;methane;tributylazanium

C31H72Cl2INO8P2 — CID 169430874

IUPACchloro(iodo)methane;ditert-butyl chloromethyl phosphate;ditert-butyl phosphate;methane;tributylazanium
SMILESC.CC(C)(C)OP(=O)(OCCl)OC(C)(C)C.CC(C)(C)OP(=O)([O-])OC(C)(C)C.CCCC[NH+](CCCC)CCCC.ClCI
InChIInChI=1S/C12H27N.C9H20ClO4P.C8H19O4P.CH2ClI.CH4/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-8(2,3)13-15(11,12-7-10)14-9(4,5)6;1-7(2,3)11-13(9,10)12-8(4,5)6;2-1-3;/h4-12H2,1-3H3;7H2,1-6H3;1-6H3,(H,9,10);1H2;1H4
InChIKeyWDEUHWLUUYROTA-UHFFFAOYSA-N
MW846.67 g/mol
LogP10.55
Rot. Bonds15

About chloro(iodo)methane;ditert-butyl chloromethyl phosphate;ditert-butyl phosphate;methane;tributylazanium

chloro(iodo)methane;ditert-butyl chloromethyl phosphate;ditert-butyl phosphate;methane;tributylazanium (PubChem CID 169430874) has the molecular formula C31H72Cl2INO8P2 and a molecular weight of 846.67 g/mol. Its IUPAC name is chloro(iodo)methane;ditert-butyl chloromethyl phosphate;ditert-butyl phosphate;methane;tributylazanium.

Molecular Properties

Compound Namechloro(iodo)methane;ditert-butyl chloromethyl phosphate;ditert-butyl phosphate;methane;tributylazanium
PubChem CID169430874
Molecular FormulaC31H72Cl2INO8P2
Molecular Weight846.67 g/mol
Exact Mass845.32
IUPAC Namechloro(iodo)methane;ditert-butyl chloromethyl phosphate;ditert-butyl phosphate;methane;tributylazanium
SMILESC.CC(C)(C)OP(=O)(OCCl)OC(C)(C)C.CC(C)(C)OP(=O)([O-])OC(C)(C)C.CCCC[NH+](CCCC)CCCC.ClCI
InChIInChI=1S/C12H27N.C9H20ClO4P.C8H19O4P.CH2ClI.CH4/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-8(2,3)13-15(11,12-7-10)14-9(4,5)6;1-7(2,3)11-13(9,10)12-8(4,5)6;2-1-3;/h4-12H2,1-3H3;7H2,1-6H3;1-6H3,(H,9,10);1H2;1H4
InChIKeyWDEUHWLUUYROTA-UHFFFAOYSA-N
XLogP10.55
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.67
LogP ≤ 510.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloro(iodo)methane;ditert-butyl chloromethyl phosphate;ditert-butyl phosphate;methane;tributylazanium?
The IUPAC name of chloro(iodo)methane;ditert-butyl chloromethyl phosphate;ditert-butyl phosphate;methane;tributylazanium (CID 169430874) is chloro(iodo)methane;ditert-butyl chloromethyl phosphate;ditert-butyl phosphate;methane;tributylazanium.
What is the SMILES notation for chloro(iodo)methane;ditert-butyl chloromethyl phosphate;ditert-butyl phosphate;methane;tributylazanium?
The canonical SMILES for chloro(iodo)methane;ditert-butyl chloromethyl phosphate;ditert-butyl phosphate;methane;tributylazanium is C.CC(C)(C)OP(=O)(OCCl)OC(C)(C)C.CC(C)(C)OP(=O)([O-])OC(C)(C)C.CCCC[NH+](CCCC)CCCC.ClCI.
What is the InChIKey of chloro(iodo)methane;ditert-butyl chloromethyl phosphate;ditert-butyl phosphate;methane;tributylazanium?
The InChIKey is WDEUHWLUUYROTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C9H20ClO4P.C8H19O4P.CH2ClI.CH4/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-8(2,3)13-15(11,12-7-10)14-9(4,5)6;1-7(2,3)11-13(9,10)12-8(4,5)6;2-1-3;/h4-12H2,1-3H3;7H2,1-6H3;1-6H3,(H,9,10);1H2;1H4.
What are the key properties of chloro(iodo)methane;ditert-butyl chloromethyl phosphate;ditert-butyl phosphate;methane;tributylazanium?
chloro(iodo)methane;ditert-butyl chloromethyl phosphate;ditert-butyl phosphate;methane;tributylazanium has a molecular weight of 846.67 g/mol, XLogP of 10.55, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for chloro(iodo)methane;ditert-butyl chloromethyl phosphate;ditert-butyl phosphate;methane;tributylazanium is sourced from PubChem (CID 169430874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).