2-[3-[1-(5,7-dimethyl-3,5-dihydro-2H-1,4-dioxepin-2-yl)propyl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium

C26H32NO2S+ — CID 170001024

IUPAC2-[3-[1-(5,7-dimethyl-3,5-dihydro-2H-1,4-dioxepin-2-yl)propyl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium
SMILESCCC[n+]1ccccc1-c1sc2ccccc2c1C(CC)C1COC(C)C=C(C)O1
InChIInChI=1S/C26H32NO2S/c1-5-14-27-15-10-9-12-22(27)26-25(21-11-7-8-13-24(21)30-26)20(6-2)23-17-28-18(3)16-19(4)29-23/h7-13,15-16,18,20,23H,5-6,14,17H2,1-4H3/q+1
InChIKeyVVMKMSCMGOEBAU-UHFFFAOYSA-N
MW422.61 g/mol
LogP6.47
Rot. Bonds6

About 2-[3-[1-(5,7-dimethyl-3,5-dihydro-2H-1,4-dioxepin-2-yl)propyl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium

2-[3-[1-(5,7-dimethyl-3,5-dihydro-2H-1,4-dioxepin-2-yl)propyl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium (PubChem CID 170001024) has the molecular formula C26H32NO2S+ and a molecular weight of 422.61 g/mol. Its IUPAC name is 2-[3-[1-(5,7-dimethyl-3,5-dihydro-2H-1,4-dioxepin-2-yl)propyl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium.

Molecular Properties

Compound Name2-[3-[1-(5,7-dimethyl-3,5-dihydro-2H-1,4-dioxepin-2-yl)propyl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium
PubChem CID170001024
Molecular FormulaC26H32NO2S+
Molecular Weight422.61 g/mol
Exact Mass422.21
IUPAC Name2-[3-[1-(5,7-dimethyl-3,5-dihydro-2H-1,4-dioxepin-2-yl)propyl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium
SMILESCCC[n+]1ccccc1-c1sc2ccccc2c1C(CC)C1COC(C)C=C(C)O1
InChIInChI=1S/C26H32NO2S/c1-5-14-27-15-10-9-12-22(27)26-25(21-11-7-8-13-24(21)30-26)20(6-2)23-17-28-18(3)16-19(4)29-23/h7-13,15-16,18,20,23H,5-6,14,17H2,1-4H3/q+1
InChIKeyVVMKMSCMGOEBAU-UHFFFAOYSA-N
XLogP6.47
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[3-[1-(5,7-dimethyl-3,5-dihydro-2H-1,4-dioxepin-2-yl)propyl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium?
The IUPAC name of 2-[3-[1-(5,7-dimethyl-3,5-dihydro-2H-1,4-dioxepin-2-yl)propyl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium (CID 170001024) is 2-[3-[1-(5,7-dimethyl-3,5-dihydro-2H-1,4-dioxepin-2-yl)propyl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium.
What is the SMILES notation for 2-[3-[1-(5,7-dimethyl-3,5-dihydro-2H-1,4-dioxepin-2-yl)propyl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium?
The canonical SMILES for 2-[3-[1-(5,7-dimethyl-3,5-dihydro-2H-1,4-dioxepin-2-yl)propyl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium is CCC[n+]1ccccc1-c1sc2ccccc2c1C(CC)C1COC(C)C=C(C)O1.
What is the InChIKey of 2-[3-[1-(5,7-dimethyl-3,5-dihydro-2H-1,4-dioxepin-2-yl)propyl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium?
The InChIKey is VVMKMSCMGOEBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32NO2S/c1-5-14-27-15-10-9-12-22(27)26-25(21-11-7-8-13-24(21)30-26)20(6-2)23-17-28-18(3)16-19(4)29-23/h7-13,15-16,18,20,23H,5-6,14,17H2,1-4H3/q+1.
What are the key properties of 2-[3-[1-(5,7-dimethyl-3,5-dihydro-2H-1,4-dioxepin-2-yl)propyl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium?
2-[3-[1-(5,7-dimethyl-3,5-dihydro-2H-1,4-dioxepin-2-yl)propyl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium has a molecular weight of 422.61 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(5,7-dimethyl-3,5-dihydro-2H-1,4-dioxepin-2-yl)propyl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium is sourced from PubChem (CID 170001024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).