3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one

C30H31O3S+ — CID 140692072

IUPAC3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
SMILESCC(C)(C)C(C(=O)c1ccc(Oc2ccc3ccccc3c2)c2ccccc12)[S+]1CCOCC1
InChIInChI=1S/C30H31O3S/c1-30(2,3)29(34-18-16-32-17-19-34)28(31)26-14-15-27(25-11-7-6-10-24(25)26)33-23-13-12-21-8-4-5-9-22(21)20-23/h4-15,20,29H,16-19H2,1-3H3/q+1
InChIKeyNBNRRURBVKOTOZ-UHFFFAOYSA-N
MW471.64 g/mol
LogP7.03
Rot. Bonds5

About 3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one

3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one (PubChem CID 140692072) has the molecular formula C30H31O3S+ and a molecular weight of 471.64 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
PubChem CID140692072
Molecular FormulaC30H31O3S+
Molecular Weight471.64 g/mol
Exact Mass471.20
IUPAC Name3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
SMILESCC(C)(C)C(C(=O)c1ccc(Oc2ccc3ccccc3c2)c2ccccc12)[S+]1CCOCC1
InChIInChI=1S/C30H31O3S/c1-30(2,3)29(34-18-16-32-17-19-34)28(31)26-14-15-27(25-11-7-6-10-24(25)26)33-23-13-12-21-8-4-5-9-22(21)20-23/h4-15,20,29H,16-19H2,1-3H3/q+1
InChIKeyNBNRRURBVKOTOZ-UHFFFAOYSA-N
XLogP7.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.64
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
The IUPAC name of 3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one (CID 140692072) is 3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one is CC(C)(C)C(C(=O)c1ccc(Oc2ccc3ccccc3c2)c2ccccc12)[S+]1CCOCC1.
What is the InChIKey of 3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
The InChIKey is NBNRRURBVKOTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31O3S/c1-30(2,3)29(34-18-16-32-17-19-34)28(31)26-14-15-27(25-11-7-6-10-24(25)26)33-23-13-12-21-8-4-5-9-22(21)20-23/h4-15,20,29H,16-19H2,1-3H3/q+1.
What are the key properties of 3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one has a molecular weight of 471.64 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one is sourced from PubChem (CID 140692072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).