N-bis(cyclohexylamino)phosphorylcyclohexanamine;cyclohexylazanium;acetate

C26H53N4O3P — CID 139084006

IUPACN-bis(cyclohexylamino)phosphorylcyclohexanamine;cyclohexylazanium;acetate
SMILESCC(=O)[O-].O=P(NC1CCCCC1)(NC1CCCCC1)NC1CCCCC1.[NH3+]C1CCCCC1
InChIInChI=1S/C18H36N3OP.C6H13N.C2H4O2/c22-23(19-16-10-4-1-5-11-16,20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18;7-6-4-2-1-3-5-6;1-2(3)4/h16-18H,1-15H2,(H3,19,20,21,22);6H,1-5,7H2;1H3,(H,3,4)
InChIKeyMXBLRRBCKRYBOB-UHFFFAOYSA-N
MW500.71 g/mol
LogP4.18
Rot. Bonds6

About N-bis(cyclohexylamino)phosphorylcyclohexanamine;cyclohexylazanium;acetate

N-bis(cyclohexylamino)phosphorylcyclohexanamine;cyclohexylazanium;acetate (PubChem CID 139084006) has the molecular formula C26H53N4O3P and a molecular weight of 500.71 g/mol. Its IUPAC name is N-bis(cyclohexylamino)phosphorylcyclohexanamine;cyclohexylazanium;acetate.

Molecular Properties

Compound NameN-bis(cyclohexylamino)phosphorylcyclohexanamine;cyclohexylazanium;acetate
PubChem CID139084006
Molecular FormulaC26H53N4O3P
Molecular Weight500.71 g/mol
Exact Mass500.39
IUPAC NameN-bis(cyclohexylamino)phosphorylcyclohexanamine;cyclohexylazanium;acetate
SMILESCC(=O)[O-].O=P(NC1CCCCC1)(NC1CCCCC1)NC1CCCCC1.[NH3+]C1CCCCC1
InChIInChI=1S/C18H36N3OP.C6H13N.C2H4O2/c22-23(19-16-10-4-1-5-11-16,20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18;7-6-4-2-1-3-5-6;1-2(3)4/h16-18H,1-15H2,(H3,19,20,21,22);6H,1-5,7H2;1H3,(H,3,4)
InChIKeyMXBLRRBCKRYBOB-UHFFFAOYSA-N
XLogP4.18
TPSA120.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.71
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclohexylazanium;carbonate
CID 15793122
N-[bis(methylamino)phosphoryl]cyclopentanamine
CID 154418563
cyclopentylazanium;methyl-dioxido-oxo-λ5-phosphane
CID 86741453
cyclohexylazanium;2,2,2-trifluoroacetate
CID 69179131
N-[(cyclohexylamino)-(dimethylamino)phosphoryl]cyclohexanamine
CID 23412889
tricyclopentylsulfanium acetate
CID 162329415
tricyclohexylstannanylium acetate
CID 19896335
1-cyclohexylethanethiol acetate
CID 22215872
cyclohexylazanium;2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate
CID 167996574
sodium;(cyclohexylamino) acetate;hydride
CID 174740785
palladium(2+);bis(tricyclohexylphosphane);diacetate
CID 11983532
methyl N-cyclohexadecylcarbamate
CID 131977131

Frequently Asked Questions

What is the IUPAC name of N-bis(cyclohexylamino)phosphorylcyclohexanamine;cyclohexylazanium;acetate?
The IUPAC name of N-bis(cyclohexylamino)phosphorylcyclohexanamine;cyclohexylazanium;acetate (CID 139084006) is N-bis(cyclohexylamino)phosphorylcyclohexanamine;cyclohexylazanium;acetate.
What is the SMILES notation for N-bis(cyclohexylamino)phosphorylcyclohexanamine;cyclohexylazanium;acetate?
The canonical SMILES for N-bis(cyclohexylamino)phosphorylcyclohexanamine;cyclohexylazanium;acetate is CC(=O)[O-].O=P(NC1CCCCC1)(NC1CCCCC1)NC1CCCCC1.[NH3+]C1CCCCC1.
What is the InChIKey of N-bis(cyclohexylamino)phosphorylcyclohexanamine;cyclohexylazanium;acetate?
The InChIKey is MXBLRRBCKRYBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N3OP.C6H13N.C2H4O2/c22-23(19-16-10-4-1-5-11-16,20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18;7-6-4-2-1-3-5-6;1-2(3)4/h16-18H,1-15H2,(H3,19,20,21,22);6H,1-5,7H2;1H3,(H,3,4).
What are the key properties of N-bis(cyclohexylamino)phosphorylcyclohexanamine;cyclohexylazanium;acetate?
N-bis(cyclohexylamino)phosphorylcyclohexanamine;cyclohexylazanium;acetate has a molecular weight of 500.71 g/mol, XLogP of 4.18, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis(cyclohexylamino)phosphorylcyclohexanamine;cyclohexylazanium;acetate is sourced from PubChem (CID 139084006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).