tris(N-cyclohexylcyclohexanamine);phosphoric acid;propane-1,2,3-triol

C39H80N3O7P — CID 173214740

IUPACtris(N-cyclohexylcyclohexanamine);phosphoric acid;propane-1,2,3-triol
SMILESC1CCC(NC2CCCCC2)CC1.C1CCC(NC2CCCCC2)CC1.C1CCC(NC2CCCCC2)CC1.O=P(O)(O)O.OCC(O)CO
InChIInChI=1S/3C12H23N.C3H8O3.H3O4P/c3*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;4-1-3(6)2-5;1-5(2,3)4/h3*11-13H,1-10H2;3-6H,1-2H2;(H3,1,2,3,4)
InChIKeyHSIACHPUAIQHRV-UHFFFAOYSA-N
MW734.06 g/mol
LogP7.13
Rot. Bonds8

About tris(N-cyclohexylcyclohexanamine);phosphoric acid;propane-1,2,3-triol

tris(N-cyclohexylcyclohexanamine);phosphoric acid;propane-1,2,3-triol (PubChem CID 173214740) has the molecular formula C39H80N3O7P and a molecular weight of 734.06 g/mol. Its IUPAC name is tris(N-cyclohexylcyclohexanamine);phosphoric acid;propane-1,2,3-triol.

Molecular Properties

Compound Nametris(N-cyclohexylcyclohexanamine);phosphoric acid;propane-1,2,3-triol
PubChem CID173214740
Molecular FormulaC39H80N3O7P
Molecular Weight734.06 g/mol
Exact Mass733.57
IUPAC Nametris(N-cyclohexylcyclohexanamine);phosphoric acid;propane-1,2,3-triol
SMILESC1CCC(NC2CCCCC2)CC1.C1CCC(NC2CCCCC2)CC1.C1CCC(NC2CCCCC2)CC1.O=P(O)(O)O.OCC(O)CO
InChIInChI=1S/3C12H23N.C3H8O3.H3O4P/c3*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;4-1-3(6)2-5;1-5(2,3)4/h3*11-13H,1-10H2;3-6H,1-2H2;(H3,1,2,3,4)
InChIKeyHSIACHPUAIQHRV-UHFFFAOYSA-N
XLogP7.13
TPSA174.54 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.06
LogP ≤ 57.13
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexylcyclohexanamine;2,3-dihydroxypropyl dihydrogen phosphate
CID 70264919
iron;phosphoric acid;propane-1,2,3-triol
CID 160506049
CID 87292853
CID 87292853
3-(cyclododecylamino)propane-1,2-diol
CID 66175077
cyclohexanamine;2,3-dihydroxypropyl dihydrogen phosphate
CID 71317128
N-cyclopropylcyclododecanamine
CID 16776852
phosphoric acid;propane-1,2,3-triol;sulfuric acid
CID 158330502
bis(N-cyclohexylcyclohexanamine);(2R)-2-hydroxy-3-sulfopropanoic acid
CID 155290144
1-[bis(1-hydroxyethyl)amino]ethanol;N-cyclohexylcyclohexanamine
CID 70436122
1-(cyclohexylamino)ethane-1,2-diol
CID 123616579
N-cyclohexylcyclohexanamine;ethane
CID 67925930
N-cyclohexylcyclohexanamine;ethane-1,2-disulfonic acid
CID 175379057

Frequently Asked Questions

What is the IUPAC name of tris(N-cyclohexylcyclohexanamine);phosphoric acid;propane-1,2,3-triol?
The IUPAC name of tris(N-cyclohexylcyclohexanamine);phosphoric acid;propane-1,2,3-triol (CID 173214740) is tris(N-cyclohexylcyclohexanamine);phosphoric acid;propane-1,2,3-triol.
What is the SMILES notation for tris(N-cyclohexylcyclohexanamine);phosphoric acid;propane-1,2,3-triol?
The canonical SMILES for tris(N-cyclohexylcyclohexanamine);phosphoric acid;propane-1,2,3-triol is C1CCC(NC2CCCCC2)CC1.C1CCC(NC2CCCCC2)CC1.C1CCC(NC2CCCCC2)CC1.O=P(O)(O)O.OCC(O)CO.
What is the InChIKey of tris(N-cyclohexylcyclohexanamine);phosphoric acid;propane-1,2,3-triol?
The InChIKey is HSIACHPUAIQHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H23N.C3H8O3.H3O4P/c3*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;4-1-3(6)2-5;1-5(2,3)4/h3*11-13H,1-10H2;3-6H,1-2H2;(H3,1,2,3,4).
What are the key properties of tris(N-cyclohexylcyclohexanamine);phosphoric acid;propane-1,2,3-triol?
tris(N-cyclohexylcyclohexanamine);phosphoric acid;propane-1,2,3-triol has a molecular weight of 734.06 g/mol, XLogP of 7.13, 8 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N-cyclohexylcyclohexanamine);phosphoric acid;propane-1,2,3-triol is sourced from PubChem (CID 173214740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).