bis(2-chloroethylamino)phosphinic acid;3-bromopropan-1-ol;(2-chloroethylamino)-[2-chloroethyl(3-hydroxypropyl)amino]phosphinic acid;methane;molecular iodine;hydroiodide

C15H40BrCl4I3N4O6P2 — CID 165055108

IUPACbis(2-chloroethylamino)phosphinic acid;3-bromopropan-1-ol;(2-chloroethylamino)-[2-chloroethyl(3-hydroxypropyl)amino]phosphinic acid;methane;molecular iodine;hydroiodide
SMILESC.I.II.O=P(O)(NCCCl)N(CCCl)CCCO.O=P(O)(NCCCl)NCCCl.OCCCBr
InChIInChI=1S/C7H17Cl2N2O3P.C4H11Cl2N2O2P.C3H7BrO.CH4.I2.HI/c8-2-4-10-15(13,14)11(6-3-9)5-1-7-12;5-1-3-7-11(9,10)8-4-2-6;4-2-1-3-5;;1-2;/h12H,1-7H2,(H2,10,13,14);1-4H2,(H3,7,8,9,10);5H,1-3H2;1H4;;1H
InChIKeySGRKMPKNMIHAAG-UHFFFAOYSA-N
MW1036.88 g/mol
LogP5.37
Rot. Bonds17

About bis(2-chloroethylamino)phosphinic acid;3-bromopropan-1-ol;(2-chloroethylamino)-[2-chloroethyl(3-hydroxypropyl)amino]phosphinic acid;methane;molecular iodine;hydroiodide

bis(2-chloroethylamino)phosphinic acid;3-bromopropan-1-ol;(2-chloroethylamino)-[2-chloroethyl(3-hydroxypropyl)amino]phosphinic acid;methane;molecular iodine;hydroiodide (PubChem CID 165055108) has the molecular formula C15H40BrCl4I3N4O6P2 and a molecular weight of 1036.88 g/mol. Its IUPAC name is bis(2-chloroethylamino)phosphinic acid;3-bromopropan-1-ol;(2-chloroethylamino)-[2-chloroethyl(3-hydroxypropyl)amino]phosphinic acid;methane;molecular iodine;hydroiodide.

Molecular Properties

Compound Namebis(2-chloroethylamino)phosphinic acid;3-bromopropan-1-ol;(2-chloroethylamino)-[2-chloroethyl(3-hydroxypropyl)amino]phosphinic acid;methane;molecular iodine;hydroiodide
PubChem CID165055108
Molecular FormulaC15H40BrCl4I3N4O6P2
Molecular Weight1036.88 g/mol
Exact Mass1033.75
IUPAC Namebis(2-chloroethylamino)phosphinic acid;3-bromopropan-1-ol;(2-chloroethylamino)-[2-chloroethyl(3-hydroxypropyl)amino]phosphinic acid;methane;molecular iodine;hydroiodide
SMILESC.I.II.O=P(O)(NCCCl)N(CCCl)CCCO.O=P(O)(NCCCl)NCCCl.OCCCBr
InChIInChI=1S/C7H17Cl2N2O3P.C4H11Cl2N2O2P.C3H7BrO.CH4.I2.HI/c8-2-4-10-15(13,14)11(6-3-9)5-1-7-12;5-1-3-7-11(9,10)8-4-2-6;4-2-1-3-5;;1-2;/h12H,1-7H2,(H2,10,13,14);1-4H2,(H3,7,8,9,10);5H,1-3H2;1H4;;1H
InChIKeySGRKMPKNMIHAAG-UHFFFAOYSA-N
XLogP5.37
TPSA154.39 Ų
H-Bond Donors7
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.88
LogP ≤ 55.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 104

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 bis(2-chloroethylamino)phosphinic acid;3-bromopropan-1-ol;(2-chloroethylamino)-[2-chloroethyl(3-hydroxypropyl)amino]phosphinic acid;methane;molecular iodine;hydroiodide?
The IUPAC name of bis(2-chloroethylamino)phosphinic acid;3-bromopropan-1-ol;(2-chloroethylamino)-[2-chloroethyl(3-hydroxypropyl)amino]phosphinic acid;methane;molecular iodine;hydroiodide (CID 165055108) is bis(2-chloroethylamino)phosphinic acid;3-bromopropan-1-ol;(2-chloroethylamino)-[2-chloroethyl(3-hydroxypropyl)amino]phosphinic acid;methane;molecular iodine;hydroiodide.
What is the SMILES notation for bis(2-chloroethylamino)phosphinic acid;3-bromopropan-1-ol;(2-chloroethylamino)-[2-chloroethyl(3-hydroxypropyl)amino]phosphinic acid;methane;molecular iodine;hydroiodide?
The canonical SMILES for bis(2-chloroethylamino)phosphinic acid;3-bromopropan-1-ol;(2-chloroethylamino)-[2-chloroethyl(3-hydroxypropyl)amino]phosphinic acid;methane;molecular iodine;hydroiodide is C.I.II.O=P(O)(NCCCl)N(CCCl)CCCO.O=P(O)(NCCCl)NCCCl.OCCCBr.
What is the InChIKey of bis(2-chloroethylamino)phosphinic acid;3-bromopropan-1-ol;(2-chloroethylamino)-[2-chloroethyl(3-hydroxypropyl)amino]phosphinic acid;methane;molecular iodine;hydroiodide?
The InChIKey is SGRKMPKNMIHAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17Cl2N2O3P.C4H11Cl2N2O2P.C3H7BrO.CH4.I2.HI/c8-2-4-10-15(13,14)11(6-3-9)5-1-7-12;5-1-3-7-11(9,10)8-4-2-6;4-2-1-3-5;;1-2;/h12H,1-7H2,(H2,10,13,14);1-4H2,(H3,7,8,9,10);5H,1-3H2;1H4;;1H.
What are the key properties of bis(2-chloroethylamino)phosphinic acid;3-bromopropan-1-ol;(2-chloroethylamino)-[2-chloroethyl(3-hydroxypropyl)amino]phosphinic acid;methane;molecular iodine;hydroiodide?
bis(2-chloroethylamino)phosphinic acid;3-bromopropan-1-ol;(2-chloroethylamino)-[2-chloroethyl(3-hydroxypropyl)amino]phosphinic acid;methane;molecular iodine;hydroiodide has a molecular weight of 1036.88 g/mol, XLogP of 5.37, 17 rotatable bonds, 7 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloroethylamino)phosphinic acid;3-bromopropan-1-ol;(2-chloroethylamino)-[2-chloroethyl(3-hydroxypropyl)amino]phosphinic acid;methane;molecular iodine;hydroiodide is sourced from PubChem (CID 165055108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).