6,12-dimethyl-4,14-bis(morpholin-4-ylmethyl)-9-oxido-8,10-dioxa-9-phosphoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,13-diol

C26H33N2O7P — CID 122364814

IUPAC6,12-dimethyl-4,14-bis(morpholin-4-ylmethyl)-9-oxido-8,10-dioxa-9-phosphoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,13-diol
SMILESCc1c(O)c(CN2CCOCC2)cc2c1O[P+]1([O-])CC2c2cc(CN3CCOCC3)c(O)c(C)c2O1
InChIInChI=1S/C26H33N2O7P/c1-16-23(29)18(13-27-3-7-32-8-4-27)11-20-22-15-36(31,34-25(16)20)35-26-17(2)24(30)19(12-21(22)26)14-28-5-9-33-10-6-28/h11-12,22,29-30H,3-10,13-15H2,1-2H3
InChIKeySEFUIQPNBUXKMD-UHFFFAOYSA-N
MW516.53 g/mol
LogP2.42
Rot. Bonds4

About 6,12-dimethyl-4,14-bis(morpholin-4-ylmethyl)-9-oxido-8,10-dioxa-9-phosphoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,13-diol

6,12-dimethyl-4,14-bis(morpholin-4-ylmethyl)-9-oxido-8,10-dioxa-9-phosphoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,13-diol (PubChem CID 122364814) has the molecular formula C26H33N2O7P and a molecular weight of 516.53 g/mol. Its IUPAC name is 6,12-dimethyl-4,14-bis(morpholin-4-ylmethyl)-9-oxido-8,10-dioxa-9-phosphoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,13-diol.

Molecular Properties

Compound Name6,12-dimethyl-4,14-bis(morpholin-4-ylmethyl)-9-oxido-8,10-dioxa-9-phosphoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,13-diol
PubChem CID122364814
Molecular FormulaC26H33N2O7P
Molecular Weight516.53 g/mol
Exact Mass516.20
IUPAC Name6,12-dimethyl-4,14-bis(morpholin-4-ylmethyl)-9-oxido-8,10-dioxa-9-phosphoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,13-diol
SMILESCc1c(O)c(CN2CCOCC2)cc2c1O[P+]1([O-])CC2c2cc(CN3CCOCC3)c(O)c(C)c2O1
InChIInChI=1S/C26H33N2O7P/c1-16-23(29)18(13-27-3-7-32-8-4-27)11-20-22-15-36(31,34-25(16)20)35-26-17(2)24(30)19(12-21(22)26)14-28-5-9-33-10-6-28/h11-12,22,29-30H,3-10,13-15H2,1-2H3
InChIKeySEFUIQPNBUXKMD-UHFFFAOYSA-N
XLogP2.42
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 6,12-dimethyl-4,14-bis(morpholin-4-ylmethyl)-9-oxido-8,10-dioxa-9-phosphoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,13-diol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6,12-dimethyl-4,14-bis(morpholin-4-ylmethyl)-9-oxido-8,10-dioxa-9-phosphoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,13-diol?
The IUPAC name of 6,12-dimethyl-4,14-bis(morpholin-4-ylmethyl)-9-oxido-8,10-dioxa-9-phosphoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,13-diol (CID 122364814) is 6,12-dimethyl-4,14-bis(morpholin-4-ylmethyl)-9-oxido-8,10-dioxa-9-phosphoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,13-diol.
What is the SMILES notation for 6,12-dimethyl-4,14-bis(morpholin-4-ylmethyl)-9-oxido-8,10-dioxa-9-phosphoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,13-diol?
The canonical SMILES for 6,12-dimethyl-4,14-bis(morpholin-4-ylmethyl)-9-oxido-8,10-dioxa-9-phosphoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,13-diol is Cc1c(O)c(CN2CCOCC2)cc2c1O[P+]1([O-])CC2c2cc(CN3CCOCC3)c(O)c(C)c2O1.
What is the InChIKey of 6,12-dimethyl-4,14-bis(morpholin-4-ylmethyl)-9-oxido-8,10-dioxa-9-phosphoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,13-diol?
The InChIKey is SEFUIQPNBUXKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N2O7P/c1-16-23(29)18(13-27-3-7-32-8-4-27)11-20-22-15-36(31,34-25(16)20)35-26-17(2)24(30)19(12-21(22)26)14-28-5-9-33-10-6-28/h11-12,22,29-30H,3-10,13-15H2,1-2H3.
What are the key properties of 6,12-dimethyl-4,14-bis(morpholin-4-ylmethyl)-9-oxido-8,10-dioxa-9-phosphoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,13-diol?
6,12-dimethyl-4,14-bis(morpholin-4-ylmethyl)-9-oxido-8,10-dioxa-9-phosphoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,13-diol has a molecular weight of 516.53 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12-dimethyl-4,14-bis(morpholin-4-ylmethyl)-9-oxido-8,10-dioxa-9-phosphoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,13-diol is sourced from PubChem (CID 122364814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).