azane;[4-[2-[(4-cyclohexyl-4-oxobutyl)-propylamino]propyl]phenyl] dihydrogen phosphate

C22H39N2O5P — CID 70416083

IUPACazane;[4-[2-[(4-cyclohexyl-4-oxobutyl)-propylamino]propyl]phenyl] dihydrogen phosphate
SMILESCCCN(CCCC(=O)C1CCCCC1)C(C)Cc1ccc(OP(=O)(O)O)cc1.N
InChIInChI=1S/C22H36NO5P.H3N/c1-3-15-23(16-7-10-22(24)20-8-5-4-6-9-20)18(2)17-19-11-13-21(14-12-19)28-29(25,26)27;/h11-14,18,20H,3-10,15-17H2,1-2H3,(H2,25,26,27);1H3
InChIKeyDYUNWWNBCKYHFI-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.89
Rot. Bonds12

About azane;[4-[2-[(4-cyclohexyl-4-oxobutyl)-propylamino]propyl]phenyl] dihydrogen phosphate

azane;[4-[2-[(4-cyclohexyl-4-oxobutyl)-propylamino]propyl]phenyl] dihydrogen phosphate (PubChem CID 70416083) has the molecular formula C22H39N2O5P and a molecular weight of 442.54 g/mol. Its IUPAC name is azane;[4-[2-[(4-cyclohexyl-4-oxobutyl)-propylamino]propyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Nameazane;[4-[2-[(4-cyclohexyl-4-oxobutyl)-propylamino]propyl]phenyl] dihydrogen phosphate
PubChem CID70416083
Molecular FormulaC22H39N2O5P
Molecular Weight442.54 g/mol
Exact Mass442.26
IUPAC Nameazane;[4-[2-[(4-cyclohexyl-4-oxobutyl)-propylamino]propyl]phenyl] dihydrogen phosphate
SMILESCCCN(CCCC(=O)C1CCCCC1)C(C)Cc1ccc(OP(=O)(O)O)cc1.N
InChIInChI=1S/C22H36NO5P.H3N/c1-3-15-23(16-7-10-22(24)20-8-5-4-6-9-20)18(2)17-19-11-13-21(14-12-19)28-29(25,26)27;/h11-14,18,20H,3-10,15-17H2,1-2H3,(H2,25,26,27);1H3
InChIKeyDYUNWWNBCKYHFI-UHFFFAOYSA-N
XLogP4.89
TPSA122.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azane;[4-[2-[(4-cyclohexyl-4-oxobutyl)-propylamino]propyl]phenyl] dihydrogen phosphate?
The IUPAC name of azane;[4-[2-[(4-cyclohexyl-4-oxobutyl)-propylamino]propyl]phenyl] dihydrogen phosphate (CID 70416083) is azane;[4-[2-[(4-cyclohexyl-4-oxobutyl)-propylamino]propyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for azane;[4-[2-[(4-cyclohexyl-4-oxobutyl)-propylamino]propyl]phenyl] dihydrogen phosphate?
The canonical SMILES for azane;[4-[2-[(4-cyclohexyl-4-oxobutyl)-propylamino]propyl]phenyl] dihydrogen phosphate is CCCN(CCCC(=O)C1CCCCC1)C(C)Cc1ccc(OP(=O)(O)O)cc1.N.
What is the InChIKey of azane;[4-[2-[(4-cyclohexyl-4-oxobutyl)-propylamino]propyl]phenyl] dihydrogen phosphate?
The InChIKey is DYUNWWNBCKYHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36NO5P.H3N/c1-3-15-23(16-7-10-22(24)20-8-5-4-6-9-20)18(2)17-19-11-13-21(14-12-19)28-29(25,26)27;/h11-14,18,20H,3-10,15-17H2,1-2H3,(H2,25,26,27);1H3.
What are the key properties of azane;[4-[2-[(4-cyclohexyl-4-oxobutyl)-propylamino]propyl]phenyl] dihydrogen phosphate?
azane;[4-[2-[(4-cyclohexyl-4-oxobutyl)-propylamino]propyl]phenyl] dihydrogen phosphate has a molecular weight of 442.54 g/mol, XLogP of 4.89, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[4-[2-[(4-cyclohexyl-4-oxobutyl)-propylamino]propyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 70416083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).