2,2-diethyl-3-[2-(1-methylpyridin-1-ium-2-yl)phenyl]-9-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-10-one

C30H28N2O2+2 — CID 156896733

IUPAC2,2-diethyl-3-[2-(1-methylpyridin-1-ium-2-yl)phenyl]-9-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-10-one
SMILESCCC1(CC)C(c2ccccc2-c2cccc[n+]2C)c2cccc3oc(=O)c4ccc[n+]1c4c23
InChIInChI=1S/C30H28N2O2/c1-4-30(5-2)27(21-13-7-6-12-20(21)24-16-8-9-18-31(24)3)22-14-10-17-25-26(22)28-23(29(33)34-25)15-11-19-32(28)30/h6-19,27H,4-5H2,1-3H3/q+2
InChIKeyVXEGQTBYJTZXQK-UHFFFAOYSA-N
MW448.57 g/mol
LogP5.39
Rot. Bonds4

About 2,2-diethyl-3-[2-(1-methylpyridin-1-ium-2-yl)phenyl]-9-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-10-one

2,2-diethyl-3-[2-(1-methylpyridin-1-ium-2-yl)phenyl]-9-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-10-one (PubChem CID 156896733) has the molecular formula C30H28N2O2+2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2,2-diethyl-3-[2-(1-methylpyridin-1-ium-2-yl)phenyl]-9-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-10-one.

Molecular Properties

Compound Name2,2-diethyl-3-[2-(1-methylpyridin-1-ium-2-yl)phenyl]-9-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-10-one
PubChem CID156896733
Molecular FormulaC30H28N2O2+2
Molecular Weight448.57 g/mol
Exact Mass448.21
IUPAC Name2,2-diethyl-3-[2-(1-methylpyridin-1-ium-2-yl)phenyl]-9-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-10-one
SMILESCCC1(CC)C(c2ccccc2-c2cccc[n+]2C)c2cccc3oc(=O)c4ccc[n+]1c4c23
InChIInChI=1S/C30H28N2O2/c1-4-30(5-2)27(21-13-7-6-12-20(21)24-16-8-9-18-31(24)3)22-14-10-17-25-26(22)28-23(29(33)34-25)15-11-19-32(28)30/h6-19,27H,4-5H2,1-3H3/q+2
InChIKeyVXEGQTBYJTZXQK-UHFFFAOYSA-N
XLogP5.39
TPSA37.97 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-3-[2-(1-methylpyridin-1-ium-2-yl)phenyl]-9-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-10-one?
The IUPAC name of 2,2-diethyl-3-[2-(1-methylpyridin-1-ium-2-yl)phenyl]-9-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-10-one (CID 156896733) is 2,2-diethyl-3-[2-(1-methylpyridin-1-ium-2-yl)phenyl]-9-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-10-one.
What is the SMILES notation for 2,2-diethyl-3-[2-(1-methylpyridin-1-ium-2-yl)phenyl]-9-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-10-one?
The canonical SMILES for 2,2-diethyl-3-[2-(1-methylpyridin-1-ium-2-yl)phenyl]-9-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-10-one is CCC1(CC)C(c2ccccc2-c2cccc[n+]2C)c2cccc3oc(=O)c4ccc[n+]1c4c23.
What is the InChIKey of 2,2-diethyl-3-[2-(1-methylpyridin-1-ium-2-yl)phenyl]-9-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-10-one?
The InChIKey is VXEGQTBYJTZXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O2/c1-4-30(5-2)27(21-13-7-6-12-20(21)24-16-8-9-18-31(24)3)22-14-10-17-25-26(22)28-23(29(33)34-25)15-11-19-32(28)30/h6-19,27H,4-5H2,1-3H3/q+2.
What are the key properties of 2,2-diethyl-3-[2-(1-methylpyridin-1-ium-2-yl)phenyl]-9-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-10-one?
2,2-diethyl-3-[2-(1-methylpyridin-1-ium-2-yl)phenyl]-9-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-10-one has a molecular weight of 448.57 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-3-[2-(1-methylpyridin-1-ium-2-yl)phenyl]-9-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-10-one is sourced from PubChem (CID 156896733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).