12-methoxy-8-[3-(4-phenylpiperidin-1-ium-1-yl)propyl]-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-7-one dichloride

C27H35Cl2N5O2 — CID 110173279

IUPAC12-methoxy-8-[3-(4-phenylpiperidin-1-ium-1-yl)propyl]-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-7-one dichloride
SMILESCCCc1[nH]cc2c(=O)n(CCC[NH+]3CCC(c4ccccc4)CC3)c3ccc(OC)nc3[n+]12.[Cl-].[Cl-]
InChIInChI=1S/C27H33N5O2.2ClH/c1-3-8-24-28-19-23-27(33)31(22-11-12-25(34-2)29-26(22)32(23)24)16-7-15-30-17-13-21(14-18-30)20-9-5-4-6-10-20;;/h4-6,9-12,19,21H,3,7-8,13-18H2,1-2H3;2*1H
InChIKeyATIUROHBODLXNI-UHFFFAOYSA-N
MW532.52 g/mol
LogP-3.71
Rot. Bonds8

About 12-methoxy-8-[3-(4-phenylpiperidin-1-ium-1-yl)propyl]-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-7-one dichloride

12-methoxy-8-[3-(4-phenylpiperidin-1-ium-1-yl)propyl]-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-7-one dichloride (PubChem CID 110173279) has the molecular formula C27H35Cl2N5O2 and a molecular weight of 532.52 g/mol. Its IUPAC name is 12-methoxy-8-[3-(4-phenylpiperidin-1-ium-1-yl)propyl]-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-7-one dichloride.

Molecular Properties

Compound Name12-methoxy-8-[3-(4-phenylpiperidin-1-ium-1-yl)propyl]-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-7-one dichloride
PubChem CID110173279
Molecular FormulaC27H35Cl2N5O2
Molecular Weight532.52 g/mol
Exact Mass531.22
IUPAC Name12-methoxy-8-[3-(4-phenylpiperidin-1-ium-1-yl)propyl]-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-7-one dichloride
SMILESCCCc1[nH]cc2c(=O)n(CCC[NH+]3CCC(c4ccccc4)CC3)c3ccc(OC)nc3[n+]12.[Cl-].[Cl-]
InChIInChI=1S/C27H33N5O2.2ClH/c1-3-8-24-28-19-23-27(33)31(22-11-12-25(34-2)29-26(22)32(23)24)16-7-15-30-17-13-21(14-18-30)20-9-5-4-6-10-20;;/h4-6,9-12,19,21H,3,7-8,13-18H2,1-2H3;2*1H
InChIKeyATIUROHBODLXNI-UHFFFAOYSA-N
XLogP-3.71
TPSA68.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.52
LogP ≤ 5-3.71
H-Bond Donors ≤ 52
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 12-methoxy-8-[3-(4-phenylpiperidin-1-ium-1-yl)propyl]-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-7-one dichloride?
The IUPAC name of 12-methoxy-8-[3-(4-phenylpiperidin-1-ium-1-yl)propyl]-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-7-one dichloride (CID 110173279) is 12-methoxy-8-[3-(4-phenylpiperidin-1-ium-1-yl)propyl]-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-7-one dichloride.
What is the SMILES notation for 12-methoxy-8-[3-(4-phenylpiperidin-1-ium-1-yl)propyl]-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-7-one dichloride?
The canonical SMILES for 12-methoxy-8-[3-(4-phenylpiperidin-1-ium-1-yl)propyl]-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-7-one dichloride is CCCc1[nH]cc2c(=O)n(CCC[NH+]3CCC(c4ccccc4)CC3)c3ccc(OC)nc3[n+]12.[Cl-].[Cl-].
What is the InChIKey of 12-methoxy-8-[3-(4-phenylpiperidin-1-ium-1-yl)propyl]-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-7-one dichloride?
The InChIKey is ATIUROHBODLXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2.2ClH/c1-3-8-24-28-19-23-27(33)31(22-11-12-25(34-2)29-26(22)32(23)24)16-7-15-30-17-13-21(14-18-30)20-9-5-4-6-10-20;;/h4-6,9-12,19,21H,3,7-8,13-18H2,1-2H3;2*1H.
What are the key properties of 12-methoxy-8-[3-(4-phenylpiperidin-1-ium-1-yl)propyl]-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-7-one dichloride?
12-methoxy-8-[3-(4-phenylpiperidin-1-ium-1-yl)propyl]-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-7-one dichloride has a molecular weight of 532.52 g/mol, XLogP of -3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-8-[3-(4-phenylpiperidin-1-ium-1-yl)propyl]-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-7-one dichloride is sourced from PubChem (CID 110173279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).