7-ethyl-9,11-difluoro-7-methyl-6-[3-[2-(1-methyltetrazol-5-yl)pyridin-1-ium-1-yl]propyl]-6-propylbenzo[a]quinolizin-5-ium

C29H34F2N6+2 — CID 123923762

IUPAC7-ethyl-9,11-difluoro-7-methyl-6-[3-[2-(1-methyltetrazol-5-yl)pyridin-1-ium-1-yl]propyl]-6-propylbenzo[a]quinolizin-5-ium
SMILESCCCC1(CCC[n+]2ccccc2-c2nnnn2C)[n+]2ccccc2-c2c(F)cc(F)cc2C1(C)CC
InChIInChI=1S/C29H34F2N6/c1-5-14-29(15-11-17-36-16-9-7-13-25(36)27-32-33-34-35(27)4)28(3,6-2)22-19-21(30)20-23(31)26(22)24-12-8-10-18-37(24)29/h7-10,12-13,16,18-20H,5-6,11,14-15,17H2,1-4H3/q+2
InChIKeySDQYSNNELDAQBL-UHFFFAOYSA-N
MW504.63 g/mol
LogP5.05
Rot. Bonds8

About 7-ethyl-9,11-difluoro-7-methyl-6-[3-[2-(1-methyltetrazol-5-yl)pyridin-1-ium-1-yl]propyl]-6-propylbenzo[a]quinolizin-5-ium

7-ethyl-9,11-difluoro-7-methyl-6-[3-[2-(1-methyltetrazol-5-yl)pyridin-1-ium-1-yl]propyl]-6-propylbenzo[a]quinolizin-5-ium (PubChem CID 123923762) has the molecular formula C29H34F2N6+2 and a molecular weight of 504.63 g/mol. Its IUPAC name is 7-ethyl-9,11-difluoro-7-methyl-6-[3-[2-(1-methyltetrazol-5-yl)pyridin-1-ium-1-yl]propyl]-6-propylbenzo[a]quinolizin-5-ium.

Molecular Properties

Compound Name7-ethyl-9,11-difluoro-7-methyl-6-[3-[2-(1-methyltetrazol-5-yl)pyridin-1-ium-1-yl]propyl]-6-propylbenzo[a]quinolizin-5-ium
PubChem CID123923762
Molecular FormulaC29H34F2N6+2
Molecular Weight504.63 g/mol
Exact Mass504.28
IUPAC Name7-ethyl-9,11-difluoro-7-methyl-6-[3-[2-(1-methyltetrazol-5-yl)pyridin-1-ium-1-yl]propyl]-6-propylbenzo[a]quinolizin-5-ium
SMILESCCCC1(CCC[n+]2ccccc2-c2nnnn2C)[n+]2ccccc2-c2c(F)cc(F)cc2C1(C)CC
InChIInChI=1S/C29H34F2N6/c1-5-14-29(15-11-17-36-16-9-7-13-25(36)27-32-33-34-35(27)4)28(3,6-2)22-19-21(30)20-23(31)26(22)24-12-8-10-18-37(24)29/h7-10,12-13,16,18-20H,5-6,11,14-15,17H2,1-4H3/q+2
InChIKeySDQYSNNELDAQBL-UHFFFAOYSA-N
XLogP5.05
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 7-ethyl-9,11-difluoro-7-methyl-6-[3-[2-(1-methyltetrazol-5-yl)pyridin-1-ium-1-yl]propyl]-6-propylbenzo[a]quinolizin-5-ium?
The IUPAC name of 7-ethyl-9,11-difluoro-7-methyl-6-[3-[2-(1-methyltetrazol-5-yl)pyridin-1-ium-1-yl]propyl]-6-propylbenzo[a]quinolizin-5-ium (CID 123923762) is 7-ethyl-9,11-difluoro-7-methyl-6-[3-[2-(1-methyltetrazol-5-yl)pyridin-1-ium-1-yl]propyl]-6-propylbenzo[a]quinolizin-5-ium.
What is the SMILES notation for 7-ethyl-9,11-difluoro-7-methyl-6-[3-[2-(1-methyltetrazol-5-yl)pyridin-1-ium-1-yl]propyl]-6-propylbenzo[a]quinolizin-5-ium?
The canonical SMILES for 7-ethyl-9,11-difluoro-7-methyl-6-[3-[2-(1-methyltetrazol-5-yl)pyridin-1-ium-1-yl]propyl]-6-propylbenzo[a]quinolizin-5-ium is CCCC1(CCC[n+]2ccccc2-c2nnnn2C)[n+]2ccccc2-c2c(F)cc(F)cc2C1(C)CC.
What is the InChIKey of 7-ethyl-9,11-difluoro-7-methyl-6-[3-[2-(1-methyltetrazol-5-yl)pyridin-1-ium-1-yl]propyl]-6-propylbenzo[a]quinolizin-5-ium?
The InChIKey is SDQYSNNELDAQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N6/c1-5-14-29(15-11-17-36-16-9-7-13-25(36)27-32-33-34-35(27)4)28(3,6-2)22-19-21(30)20-23(31)26(22)24-12-8-10-18-37(24)29/h7-10,12-13,16,18-20H,5-6,11,14-15,17H2,1-4H3/q+2.
What are the key properties of 7-ethyl-9,11-difluoro-7-methyl-6-[3-[2-(1-methyltetrazol-5-yl)pyridin-1-ium-1-yl]propyl]-6-propylbenzo[a]quinolizin-5-ium?
7-ethyl-9,11-difluoro-7-methyl-6-[3-[2-(1-methyltetrazol-5-yl)pyridin-1-ium-1-yl]propyl]-6-propylbenzo[a]quinolizin-5-ium has a molecular weight of 504.63 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-9,11-difluoro-7-methyl-6-[3-[2-(1-methyltetrazol-5-yl)pyridin-1-ium-1-yl]propyl]-6-propylbenzo[a]quinolizin-5-ium is sourced from PubChem (CID 123923762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).