6,6-diethyl-10'-methoxy-9'-methylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]

C30H30N2O+2 — CID 175628539

IUPAC6,6-diethyl-10'-methoxy-9'-methylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]
SMILESCCC1(CC)[n+]2ccccc2-c2ccccc2C12c1ccc(C)c(OC)c1-c1cccc[n+]12
InChIInChI=1S/C30H30N2O/c1-5-29(6-2)30(23-14-8-7-13-22(23)25-15-9-11-19-31(25)29)24-18-17-21(3)28(33-4)27(24)26-16-10-12-20-32(26)30/h7-20H,5-6H2,1-4H3/q+2
InChIKeyOHDPYYLJBQSBEX-UHFFFAOYSA-N
MW434.58 g/mol
LogP5.55
Rot. Bonds3

About 6,6-diethyl-10'-methoxy-9'-methylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]

6,6-diethyl-10'-methoxy-9'-methylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium] (PubChem CID 175628539) has the molecular formula C30H30N2O+2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 6,6-diethyl-10'-methoxy-9'-methylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium].

Molecular Properties

Compound Name6,6-diethyl-10'-methoxy-9'-methylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]
PubChem CID175628539
Molecular FormulaC30H30N2O+2
Molecular Weight434.58 g/mol
Exact Mass434.23
IUPAC Name6,6-diethyl-10'-methoxy-9'-methylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]
SMILESCCC1(CC)[n+]2ccccc2-c2ccccc2C12c1ccc(C)c(OC)c1-c1cccc[n+]12
InChIInChI=1S/C30H30N2O/c1-5-29(6-2)30(23-14-8-7-13-22(23)25-15-9-11-19-31(25)29)24-18-17-21(3)28(33-4)27(24)26-16-10-12-20-32(26)30/h7-20H,5-6H2,1-4H3/q+2
InChIKeyOHDPYYLJBQSBEX-UHFFFAOYSA-N
XLogP5.55
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-diethyl-10'-methoxy-9'-methylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]?
The IUPAC name of 6,6-diethyl-10'-methoxy-9'-methylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium] (CID 175628539) is 6,6-diethyl-10'-methoxy-9'-methylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium].
What is the SMILES notation for 6,6-diethyl-10'-methoxy-9'-methylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]?
The canonical SMILES for 6,6-diethyl-10'-methoxy-9'-methylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium] is CCC1(CC)[n+]2ccccc2-c2ccccc2C12c1ccc(C)c(OC)c1-c1cccc[n+]12.
What is the InChIKey of 6,6-diethyl-10'-methoxy-9'-methylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]?
The InChIKey is OHDPYYLJBQSBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O/c1-5-29(6-2)30(23-14-8-7-13-22(23)25-15-9-11-19-31(25)29)24-18-17-21(3)28(33-4)27(24)26-16-10-12-20-32(26)30/h7-20H,5-6H2,1-4H3/q+2.
What are the key properties of 6,6-diethyl-10'-methoxy-9'-methylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]?
6,6-diethyl-10'-methoxy-9'-methylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium] has a molecular weight of 434.58 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diethyl-10'-methoxy-9'-methylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium] is sourced from PubChem (CID 175628539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).