[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C30H21F9N2O6S — CID 88881271

IUPAC[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCn1c2ccc(C(=O)c3ccccc3C)cc2c2c3c(ccc21)C(=O)/C(=N/OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCO3
InChIInChI=1S/C30H21F9N2O6S/c1-3-41-21-10-8-16(24(42)17-7-5-4-6-15(17)2)14-19(21)23-22(41)11-9-18-25(43)20(12-13-46-26(18)23)40-47-48(44,45)30(38,39)28(33,34)27(31,32)29(35,36)37/h4-11,14H,3,12-13H2,1-2H3/b40-20+
InChIKeyVCVZXWWEDJQSJB-KPRPFPDJSA-N
MW708.55 g/mol
LogP7.45
Rot. Bonds8

About [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 88881271) has the molecular formula C30H21F9N2O6S and a molecular weight of 708.55 g/mol. Its IUPAC name is [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID88881271
Molecular FormulaC30H21F9N2O6S
Molecular Weight708.55 g/mol
Exact Mass708.10
IUPAC Name[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCn1c2ccc(C(=O)c3ccccc3C)cc2c2c3c(ccc21)C(=O)/C(=N/OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCO3
InChIInChI=1S/C30H21F9N2O6S/c1-3-41-21-10-8-16(24(42)17-7-5-4-6-15(17)2)14-19(21)23-22(41)11-9-18-25(43)20(12-13-46-26(18)23)40-47-48(44,45)30(38,39)28(33,34)27(31,32)29(35,36)37/h4-11,14H,3,12-13H2,1-2H3/b40-20+
InChIKeyVCVZXWWEDJQSJB-KPRPFPDJSA-N
XLogP7.45
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.55
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 88881271) is [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCn1c2ccc(C(=O)c3ccccc3C)cc2c2c3c(ccc21)C(=O)/C(=N/OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCO3.
What is the InChIKey of [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is VCVZXWWEDJQSJB-KPRPFPDJSA-N. The full InChI is InChI=1S/C30H21F9N2O6S/c1-3-41-21-10-8-16(24(42)17-7-5-4-6-15(17)2)14-19(21)23-22(41)11-9-18-25(43)20(12-13-46-26(18)23)40-47-48(44,45)30(38,39)28(33,34)27(31,32)29(35,36)37/h4-11,14H,3,12-13H2,1-2H3/b40-20+.
What are the key properties of [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 708.55 g/mol, XLogP of 7.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 88881271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).