N-cyclohexylcyclohexanamine;(4-methyl-2-oxochromen-7-yl) dihydrogen phosphate

C22H32NO6P — CID 11407956

IUPACN-cyclohexylcyclohexanamine;(4-methyl-2-oxochromen-7-yl) dihydrogen phosphate
SMILESC1CCC(NC2CCCCC2)CC1.Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12
InChIInChI=1S/C12H23N.C10H9O6P/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h11-13H,1-10H2;2-5H,1H3,(H2,12,13,14)
InChIKeyDIXQAQISAHZDNC-UHFFFAOYSA-N
MW437.47 g/mol
LogP4.81
Rot. Bonds4

About N-cyclohexylcyclohexanamine;(4-methyl-2-oxochromen-7-yl) dihydrogen phosphate

N-cyclohexylcyclohexanamine;(4-methyl-2-oxochromen-7-yl) dihydrogen phosphate (PubChem CID 11407956) has the molecular formula C22H32NO6P and a molecular weight of 437.47 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;(4-methyl-2-oxochromen-7-yl) dihydrogen phosphate.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;(4-methyl-2-oxochromen-7-yl) dihydrogen phosphate
PubChem CID11407956
Molecular FormulaC22H32NO6P
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC NameN-cyclohexylcyclohexanamine;(4-methyl-2-oxochromen-7-yl) dihydrogen phosphate
SMILESC1CCC(NC2CCCCC2)CC1.Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12
InChIInChI=1S/C12H23N.C10H9O6P/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h11-13H,1-10H2;2-5H,1H3,(H2,12,13,14)
InChIKeyDIXQAQISAHZDNC-UHFFFAOYSA-N
XLogP4.81
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;(4-methyl-2-oxochromen-7-yl) dihydrogen phosphate?
The IUPAC name of N-cyclohexylcyclohexanamine;(4-methyl-2-oxochromen-7-yl) dihydrogen phosphate (CID 11407956) is N-cyclohexylcyclohexanamine;(4-methyl-2-oxochromen-7-yl) dihydrogen phosphate.
What is the SMILES notation for N-cyclohexylcyclohexanamine;(4-methyl-2-oxochromen-7-yl) dihydrogen phosphate?
The canonical SMILES for N-cyclohexylcyclohexanamine;(4-methyl-2-oxochromen-7-yl) dihydrogen phosphate is C1CCC(NC2CCCCC2)CC1.Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12.
What is the InChIKey of N-cyclohexylcyclohexanamine;(4-methyl-2-oxochromen-7-yl) dihydrogen phosphate?
The InChIKey is DIXQAQISAHZDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N.C10H9O6P/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h11-13H,1-10H2;2-5H,1H3,(H2,12,13,14).
What are the key properties of N-cyclohexylcyclohexanamine;(4-methyl-2-oxochromen-7-yl) dihydrogen phosphate?
N-cyclohexylcyclohexanamine;(4-methyl-2-oxochromen-7-yl) dihydrogen phosphate has a molecular weight of 437.47 g/mol, XLogP of 4.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;(4-methyl-2-oxochromen-7-yl) dihydrogen phosphate is sourced from PubChem (CID 11407956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).