bis(cyclohexanamine);ethane;(2,3,4,5,6-pentahydroxycyclohexyl) dihydrogen phosphate

C20H45N2O9P — CID 78069846

IUPACbis(cyclohexanamine);ethane;(2,3,4,5,6-pentahydroxycyclohexyl) dihydrogen phosphate
SMILESCC.NC1CCCCC1.NC1CCCCC1.O=P(O)(O)OC1C(O)C(O)C(O)C(O)C1O
InChIInChI=1S/2C6H13N.C6H13O9P.C2H6/c2*7-6-4-2-1-3-5-6;7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14;1-2/h2*6H,1-5,7H2;1-11H,(H2,12,13,14);1-2H3
InChIKeyRYHPQFSLGLDQCM-UHFFFAOYSA-N
MW488.56 g/mol
LogP-0.14
Rot. Bonds2

About bis(cyclohexanamine);ethane;(2,3,4,5,6-pentahydroxycyclohexyl) dihydrogen phosphate

bis(cyclohexanamine);ethane;(2,3,4,5,6-pentahydroxycyclohexyl) dihydrogen phosphate (PubChem CID 78069846) has the molecular formula C20H45N2O9P and a molecular weight of 488.56 g/mol. Its IUPAC name is bis(cyclohexanamine);ethane;(2,3,4,5,6-pentahydroxycyclohexyl) dihydrogen phosphate.

Molecular Properties

Compound Namebis(cyclohexanamine);ethane;(2,3,4,5,6-pentahydroxycyclohexyl) dihydrogen phosphate
PubChem CID78069846
Molecular FormulaC20H45N2O9P
Molecular Weight488.56 g/mol
Exact Mass488.29
IUPAC Namebis(cyclohexanamine);ethane;(2,3,4,5,6-pentahydroxycyclohexyl) dihydrogen phosphate
SMILESCC.NC1CCCCC1.NC1CCCCC1.O=P(O)(O)OC1C(O)C(O)C(O)C(O)C1O
InChIInChI=1S/2C6H13N.C6H13O9P.C2H6/c2*7-6-4-2-1-3-5-6;7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14;1-2/h2*6H,1-5,7H2;1-11H,(H2,12,13,14);1-2H3
InChIKeyRYHPQFSLGLDQCM-UHFFFAOYSA-N
XLogP-0.14
TPSA219.95 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 5-0.14
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 11762822
bis(cyclohexanamine);[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 137320820
bis(cyclohexanamine);[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 122129567
bis(cyclohexanamine);[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 71308661
methyl-[(1S,2S,3S,4S,5R,6S)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexyl]oxyphosphinic acid
CID 18659642
(2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate
CID 477
2-cyanoethyl dihydrogen phosphate;cyclohexanamine
CID 170844693
[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 101490616
cyclohexanamine;(4,4-dihydroxycyclohexyl)oxy-methylphosphinic acid
CID 173185881
(2,5-dihydroxy-3,4-dimethyl-6-phosphonooxycyclohexyl) dihydrogen phosphate
CID 23568153
[(2S,3R,5S,6S)-2,3,5,6-tetrahydroxycyclohexyl] dihydrogen phosphate
CID 15886560
(2-bromoacetyl)phosphonic acid;cyclohexanamine
CID 87391055

Frequently Asked Questions

What is the IUPAC name of bis(cyclohexanamine);ethane;(2,3,4,5,6-pentahydroxycyclohexyl) dihydrogen phosphate?
The IUPAC name of bis(cyclohexanamine);ethane;(2,3,4,5,6-pentahydroxycyclohexyl) dihydrogen phosphate (CID 78069846) is bis(cyclohexanamine);ethane;(2,3,4,5,6-pentahydroxycyclohexyl) dihydrogen phosphate.
What is the SMILES notation for bis(cyclohexanamine);ethane;(2,3,4,5,6-pentahydroxycyclohexyl) dihydrogen phosphate?
The canonical SMILES for bis(cyclohexanamine);ethane;(2,3,4,5,6-pentahydroxycyclohexyl) dihydrogen phosphate is CC.NC1CCCCC1.NC1CCCCC1.O=P(O)(O)OC1C(O)C(O)C(O)C(O)C1O.
What is the InChIKey of bis(cyclohexanamine);ethane;(2,3,4,5,6-pentahydroxycyclohexyl) dihydrogen phosphate?
The InChIKey is RYHPQFSLGLDQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H13N.C6H13O9P.C2H6/c2*7-6-4-2-1-3-5-6;7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14;1-2/h2*6H,1-5,7H2;1-11H,(H2,12,13,14);1-2H3.
What are the key properties of bis(cyclohexanamine);ethane;(2,3,4,5,6-pentahydroxycyclohexyl) dihydrogen phosphate?
bis(cyclohexanamine);ethane;(2,3,4,5,6-pentahydroxycyclohexyl) dihydrogen phosphate has a molecular weight of 488.56 g/mol, XLogP of -0.14, 2 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclohexanamine);ethane;(2,3,4,5,6-pentahydroxycyclohexyl) dihydrogen phosphate is sourced from PubChem (CID 78069846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).